(1R,3S)-3-amino-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 404605
• 分子式: C15H18F4N2O
• 平均质量: 318.3098328
• 单一同位素质量: 318.13552609
• SMILES: C(c1cc(cc(c1)CNC(=O)[C@H]1C[C@@H](N)CCC1)F)(F)(F)F
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F4N2O/c16-12-5-9(4-11(7-12)15(17,18)19)8-21-14(22)10-2-1-3-13(20)6-10/h4-5,7,10,13H,1-3,6,8,20H2,(H,21,22)/t10-,13+/m1/s1
• InChIKey: OOZVMAVANAQWMP-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-[3-fluoro-5-(trifluoromethyl)benzyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.240974
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.4662099
• LogD (pH = 7.4): -0.062303003
• Log P: 2.5583131
• 摩尔折射率: 74.6945 cm^3
• 极化性: 27.921104 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.86
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4