(1R,5S,6R)-N-(furan-2-ylmethyl)-3-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 790561
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1occc1)CN(C2)Cc1c(c(cc(c1)C)C)O
• Canonical SMILES: Cc1cc(CN2C[C@@H]3[C@H](C2)[C@H]3C(=O)NCc2ccco2)c(c(c1)C)O
• InChI: InChI=1S/C20H24N2O3/c1-12-6-13(2)19(23)14(7-12)9-22-10-16-17(11-22)18(16)20(24)21-8-15-4-3-5-25-15/h3-7,16-18,23H,8-11H2,1-2H3,(H,21,24)/t16-,17+,18+
• InChIKey: ZXMTYEHEDVFTCX-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-(furan-2-ylmethyl)-3-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-(furan-2-ylmethyl)-3-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(2-furylmethyl)-3-(2-hydroxy-3,5-dimethylbenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1094514
• LogD (pH = 7.4): 0.121452674
• Log P: 1.4024792
• 摩尔折射率: 96.7073 cm^3
• 极化性: 36.92584 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5