(1R,5S,6S)-N,N-dimethyl-3-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 784003
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1nc2c(n1CC=C)cccc2)C(=O)N(C)C
• Canonical SMILES: C=CCn1c(CN2C[C@@H]3[C@H](C2)[C@H]3C(=O)N(C)C)nc2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-4-9-23-16-8-6-5-7-15(16)20-17(23)12-22-10-13-14(11-22)18(13)19(24)21(2)3/h4-8,13-14,18H,1,9-12H2,2-3H3/t13-,14+,18+
• InChIKey: KTNZZUNCDUBLPM-UOIKSKOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N,N-dimethyl-3-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-N,N-dimethyl-3-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-[(1-allyl-1H-benzimidazol-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.74492824
• LogD (pH = 7.4): 0.9199354
• Log P: 1.3195957
• Molar Refractivity: 94.8341 cm^3
• Polarizability: 37.796738 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.21
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5