ChemSpider 2D Image | (1S,3S,5S)-2-[(2R)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile | C18H25N3O2

(1S,3S,5S)-2-[(2R)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

  • Molecular FormulaC18H25N3O2
  • Average mass315.410 Da
  • Monoisotopic mass315.194672 Da
  • ChemSpider ID31138425

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3S,5S)-2-[(2R)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-carbonitril [German] [ACD/IUPAC Name]
(1S,3S,5S)-2-[(2R)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile [ACD/IUPAC Name]
(1S,3S,5S)-2-[(2R)-2-Amino-2-(3-hydroxyadamantan-1-yl)acétyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile [French] [ACD/IUPAC Name]
2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2R)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1S,3S,5S)- [ACD/Index Name]
(1S,3S,5S)-2-[(2R)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
(2’r,2s,cis)-saxagliptin
1564265-93-5 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 548.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±6.0 kJ/mol
    Flash Point: 285.6±25.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 84.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): -1.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.21
    Polar Surface Area: 90 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 233.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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