(1S,3R)-3-amino-N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide

• ChemBase编号: 546861
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(Cl)cc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1cccnc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O/c21-18-6-3-15(4-7-18)9-11-24(14-16-2-1-10-23-13-16)20(25)17-5-8-19(22)12-17/h1-4,6-7,10,13,17,19H,5,8-9,11-12,14,22H2/t17-,19+/m0/s1
• InChIKey: YNYMXKFJBWYQBQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(4-chlorophenyl)ethyl]-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38040859
• LogD (pH = 7.4): 0.09513353
• Log P: 2.7163768
• 摩尔折射率: 100.8156 cm^3
• 极化性: 39.459557 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.35
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 6