(1R,3S)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide

• ChemBase编号: 544343
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N(C(=O)[C@H]1C[C@@H](N)CCC1)(Cc1c(c(OC)ccc1)OC)Cc1cnccc1
• Canonical SMILES: COc1c(cccc1OC)CN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O3/c1-27-20-10-4-8-18(21(20)28-2)15-25(14-16-6-5-11-24-13-16)22(26)17-7-3-9-19(23)12-17/h4-6,8,10-11,13,17,19H,3,7,9,12,14-15,23H2,1-2H3/t17-,19+/m1/s1
• InChIKey: JKIIQDVKKFYOOF-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(2,3-dimethoxybenzyl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1438903
• LogD (pH = 7.4): -0.6687831
• Log P: 1.952897
• 摩尔折射率: 108.7832 cm^3
• 极化性: 42.6332 Å^3
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.87
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 7