(1S,3R)-3-amino-N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

• ChemBase编号: 544167
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)N(CCOc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)[C@H]1CC[C@H](C1)N)CCOc1ccccc1F
• InChI: InChI=1S/C17H25FN2O3/c1-22-10-8-20(17(21)13-6-7-14(19)12-13)9-11-23-16-5-3-2-4-15(16)18/h2-5,13-14H,6-12,19H2,1H3/t13-,14+/m0/s1
• InChIKey: CSYOOLSNNYGVFT-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.692338
• LogD (pH = 7.4): -1.2880605
• Log P: 1.3321731
• 摩尔折射率: 85.9996 cm^3
• 极化性: 33.64764 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.66
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 8