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

• ChemBase编号: 616729
• 分子式: C15H19F3N2O
• 平均质量: 300.3193696
• 单一同位素质量: 300.1449479
• SMILES: C(c1c(CN(C(=O)[C@@H]2C[C@H](N)CC2)C)cccc1)(F)(F)F
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H19F3N2O/c1-20(14(21)10-6-7-12(19)8-10)9-11-4-2-3-5-13(11)15(16,17)18/h2-5,10,12H,6-9,19H2,1H3/t10-,12+/m0/s1
• InChIKey: ZBNUEVXGENDSNK-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.82979226
• LogD (pH = 7.4): -0.42551494
• Log P: 2.1947186
• 摩尔折射率: 74.7738 cm^3
• 极化性: 28.11348 Å^3
• 极化表面积: 46.33 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: 1
• Log P: 1.4
• LOG S: -2.59
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4