(1R,2R,6S,7S)-N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 705305
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(C(=O)Nc2cc(c3c(c(c(o3)CC)C)c2)Cl)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CCc1oc2c(c1C)cc(cc2Cl)NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C20H23ClN2O3/c1-3-16-10(2)12-6-11(7-15(21)19(12)26-16)22-20(24)23-8-13-14(9-23)18-5-4-17(13)25-18/h6-7,13-14,17-18H,3-5,8-9H2,1-2H3,(H,22,24)/t13-,14+,17+,18-
• InChIKey: IEHLUNBTOFVPCE-PURYLZLUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.846138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3559704
• LogD (pH = 7.4): 3.355969
• Log P: 3.3559704
• 摩尔折射率: 101.2672 cm^3
• 极化性: 39.392197 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.16
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 2