(1S,3R)-3-amino-N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)cyclopentane-1-carboxamide

• ChemBase编号: 775577
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCCOC)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COCCCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-22-10-2-9-20(12-13-3-6-15(18)7-4-13)17(21)14-5-8-16(19)11-14/h3-4,6-7,14,16H,2,5,8-12,19H2,1H3/t14-,16+/m0/s1
• InChIKey: JYPUOZUVNFELOL-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5519549
• LogD (pH = 7.4): -1.1476772
• Log P: 1.4725564
• 摩尔折射率: 84.9254 cm^3
• 极化性: 32.942383 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.4
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7