(1S,3R)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide

• ChemBase编号: 838614
• 分子式: C12H14ClFN2O
• 平均质量: 256.7037632
• 单一同位素质量: 256.07786898
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)F)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C12H14ClFN2O/c13-10-4-3-9(6-11(10)14)16-12(17)7-1-2-8(15)5-7/h3-4,6-8H,1-2,5,15H2,(H,16,17)/t7-,8+/m0/s1
• InChIKey: VGRZWPUMMWWQEC-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.547686
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.8914744
• LogD (pH = 7.4): -0.48718894
• Log P: 2.1330361
• 摩尔折射率: 65.8704 cm^3
• 极化性: 24.977459 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.2
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2