(1R,3S)-3-amino-N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide

• ChemBase编号: 858172
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N(C(=O)[C@H]1C[C@@H](N)CCC1)(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-10-8-16(9-11-20)14-24(15-19-7-2-3-12-23-19)21(25)17-5-4-6-18(22)13-17/h2-3,7-12,17-18H,4-6,13-15,22H2,1H3/t17-,18+/m1/s1
• InChIKey: QNHPVPHAGYXIIN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(4-methoxybenzyl)-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.850157
• LogD (pH = 7.4): -0.42885786
• Log P: 2.1920402
• 摩尔折射率: 101.7978 cm^3
• 极化性: 40.119324 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.8
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6