(1S,3R)-3-amino-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 333004
• 分子式: C14H16F4N2O
• 平均质量: 304.2832528
• 单一同位素质量: 304.11987602
• SMILES: c1(C(F)(F)F)c(c(CNC(=O)[C@@H]2C[C@H](N)CC2)ccc1)F
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H16F4N2O/c15-12-9(2-1-3-11(12)14(16,17)18)7-20-13(21)8-4-5-10(19)6-8/h1-3,8,10H,4-7,19H2,(H,20,21)/t8-,10+/m0/s1
• InChIKey: ZVRSHCMSRXTAHP-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-fluoro-3-(trifluoromethyl)benzyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.134325
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.910764
• LogD (pH = 7.4): -0.5064176
• Log P: 2.1137445
• 摩尔折射率: 70.0935 cm^3
• 极化性: 26.115213 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: 1.19
• LOG S: -2.44
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4