(1S,3R)-3-amino-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 588716
• 分子式: C14H16F4N2O
• 平均质量: 304.2832528
• 单一同位素质量: 304.11987602
• SMILES: C(c1c(CNC(=O)[C@@H]2C[C@H](N)CC2)cc(cc1)F)(F)(F)F
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C14H16F4N2O/c15-10-2-4-12(14(16,17)18)9(5-10)7-20-13(21)8-1-3-11(19)6-8/h2,4-5,8,11H,1,3,6-7,19H2,(H,20,21)/t8-,11+/m0/s1
• InChIKey: BZROYZOZGAAWOD-GZMMTYOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[5-fluoro-2-(trifluoromethyl)benzyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.136462
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.910764
• LogD (pH = 7.4): -0.50641793
• Log P: 2.1137445
• 摩尔折射率: 70.0935 cm^3
• 极化性: 26.115742 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: 1.28
• LOG S: -2.51
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4