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

• ChemBase编号: 847670
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N(C(=O)[C@H]1C[C@@H](N)CCC1)(Cc1c(OC)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c1-27-21-8-3-2-5-18(21)15-25(14-16-9-11-19(23)12-10-16)22(26)17-6-4-7-20(24)13-17/h2-3,5,8-12,17,20H,4,6-7,13-15,24H2,1H3/t17-,20+/m1/s1
• InChIKey: RGQOTZHWXVKAJR-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4464175
• LogD (pH = 7.4): 0.85027194
• Log P: 3.4709425
• 摩尔折射率: 104.6933 cm^3
• 极化性: 40.66301 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.54
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6