(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编号: 565032
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: (1R*,5S*,6r)-N-methyl-3-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.561443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.641135
• LogD (pH = 7.4): 0.10317222
• Log P: 1.2965214
• 摩尔折射率: 108.8177 cm^3
• 极化性: 39.5639 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.37
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4