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

• ChemBase ID: 565032
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1C[C@@H]2[C@@H]([C@H]2C(=O)NC)C1
• Canonical SMILES: CNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-21-20(25)18-13-10-24(11-14(13)18)9-12-7-8-17(26-12)19-22-15-5-3-4-6-16(15)23(19)2/h3-8,13-14,18H,9-11H2,1-2H3,(H,21,25)/t13-,14+,18+
• InChIKey: KQBDTPQXJHFORT-UOIKSKOESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.561443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.641135
• LogD (pH = 7.4): 0.10317222
• Log P: 1.2965214
• Molar Refractivity: 108.8177 cm^3
• Polarizability: 39.5639 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.37
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4