(1S,3R)-3-amino-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-methoxyethyl)cyclopentane-1-carboxamide

• ChemBase编号: 618755
• 分子式: C17H25ClN2O2S
• 平均质量: 356.9106
• 单一同位素质量: 356.13252673
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)N(CCSc1ccc(Cl)cc1)CCOC
• Canonical SMILES: COCCN(C(=O)[C@H]1CC[C@H](C1)N)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H25ClN2O2S/c1-22-10-8-20(17(21)13-2-5-15(19)12-13)9-11-23-16-6-3-14(18)4-7-16/h3-4,6-7,13,15H,2,5,8-12,19H2,1H3/t13-,15+/m0/s1
• InChIKey: FJXNUBWDYXENMQ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70479226
• LogD (pH = 7.4): -0.3005148
• Log P: 2.3197188
• 摩尔折射率: 97.0869 cm^3
• 极化性: 38.19437 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 8