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

• ChemBase编号: 790119
• 分子式: C15H19F3N2O
• 平均质量: 300.3193696
• 单一同位素质量: 300.1449479
• SMILES: C(c1cc(CCNC(=O)[C@@H]2C[C@H](N)CC2)ccc1)(F)(F)F
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O/c16-15(17,18)12-3-1-2-10(8-12)6-7-20-14(21)11-4-5-13(19)9-11/h1-3,8,11,13H,4-7,9,19H2,(H,20,21)/t11-,13+/m0/s1
• InChIKey: IAQADMNBADXWAV-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.136315
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.76480687
• LogD (pH = 7.4): -0.36052462
• Log P: 2.2597039
• 摩尔折射率: 74.6321 cm^3
• 极化性: 28.115387 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.67
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4