(1S,3R)-3-amino-N-[(3-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 518841
• 分子式: C13H16ClFN2O
• 平均质量: 270.7303432
• 单一同位素质量: 270.09351904
• SMILES: C(=O)(NCc1c(c(Cl)ccc1)F)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1cccc(c1F)Cl
• InChI: InChI=1S/C13H16ClFN2O/c14-11-3-1-2-9(12(11)15)7-17-13(18)8-4-5-10(16)6-8/h1-3,8,10H,4-7,16H2,(H,17,18)/t8-,10+/m0/s1
• InChIKey: CVNOFFQASCUTJC-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(3-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(3-chloro-2-fluorophenyl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(3-chloro-2-fluorobenzyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.957412
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1845697
• LogD (pH = 7.4): -0.78028303
• Log P: 1.8399407
• 摩尔折射率: 68.9246 cm^3
• 极化性: 26.816395 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.29
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3