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

• ChemBase编号: 834659
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(Cc1ccncc1)CCc1ccc(cc1)OC)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-27-21-7-5-17(6-8-21)11-14-25(16-18-9-12-24-13-10-18)22(26)19-3-2-4-20(23)15-19/h5-10,12-13,19-20H,2-4,11,14-16,23H2,1H3/t19-,20+/m1/s1
• InChIKey: FFCVKPQHLYGQJN-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7348995
• LogD (pH = 7.4): -0.22306083
• Log P: 2.3992295
• 摩尔折射率: 107.075 cm^3
• 极化性: 41.963955 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.32
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 7