(1S,3R)-3-amino-N-[2-(4-chlorophenoxy)ethyl]-N-ethylcyclopentane-1-carboxamide

• ChemBase编号: 590122
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)N(CCOc1ccc(Cl)cc1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CC[C@H](C1)N)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-2-19(16(20)12-3-6-14(18)11-12)9-10-21-15-7-4-13(17)5-8-15/h4-5,7-8,12,14H,2-3,6,9-11,18H2,1H3/t12-,14+/m0/s1
• InChIKey: CDJQCXATPXWYOV-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[2-(4-chlorophenoxy)ethyl]-N-ethylcyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[2-(4-chlorophenoxy)ethyl]-N-ethylcyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[2-(4-chlorophenoxy)ethyl]-N-ethylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8272118
• LogD (pH = 7.4): -0.4229343
• Log P: 2.1972992
• 摩尔折射率: 84.2931 cm^3
• 极化性: 33.288704 Å^3
• 极化表面积: 55.56 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: 2.19
• LOG S: -3.34
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6