(1S,3R)-3-amino-N-[1-(4-chlorophenyl)cyclobutyl]cyclopentane-1-carboxamide

• ChemBase编号: 432476
• 分子式: C16H21ClN2O
• 平均质量: 292.80374
• 单一同位素质量: 292.13424098
• SMILES: C(=O)(NC1(c2ccc(cc2)Cl)CCC1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O/c17-13-5-3-12(4-6-13)16(8-1-9-16)19-15(20)11-2-7-14(18)10-11/h3-6,11,14H,1-2,7-10,18H2,(H,19,20)/t11-,14+/m0/s1
• InChIKey: CCFXIAGTKYXMFX-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[1-(4-chlorophenyl)cyclobutyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[1-(4-chlorophenyl)cyclobutyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[1-(4-chlorophenyl)cyclobutyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.311067
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.49336863
• LogD (pH = 7.4): -0.089039996
• Log P: 2.5311406
• 摩尔折射率: 80.41 cm^3
• 极化性: 31.877388 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: 2.72
• LOG S: -3.66
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3