(1R,5S,6S)-3-[(3,5-dichloro-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 765938
• 分子式: C16H20Cl2N2O3
• 平均质量: 359.2476
• 单一同位素质量: 358.08509787
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1c(c(cc(c1)Cl)Cl)O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cc(Cl)cc(c1O)Cl)C
• InChI: InChI=1S/C16H20Cl2N2O3/c1-19(2-3-21)16(23)14-11-7-20(8-12(11)14)6-9-4-10(17)5-13(18)15(9)22/h4-5,11-12,14,21-22H,2-3,6-8H2,1H3/t11-,12+,14+
• InChIKey: QEERCTKUANCMBV-IMRBUKKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-[(3,5-dichloro-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-3-[(3,5-dichloro-2-hydroxyphenyl)methyl]-N-(2-hydroxyethyl)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-(3,5-dichloro-2-hydroxybenzyl)-N-(2-hydroxyethyl)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 6.0201674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64089334
• LogD (pH = 7.4): -0.055134427
• Log P: -0.0658342
• 摩尔折射率: 90.42 cm^3
• 极化性: 35.080734 Å^3
• 极化表面积: 64.01 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: 1.03
• LOG S: -2.12
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5