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

• ChemBase编号: 832003
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCOC)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: COCCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1ccccc1F
• InChI: InChI=1S/C16H23FN2O2/c1-21-9-8-19(11-13-4-2-3-5-15(13)17)16(20)12-6-7-14(18)10-12/h2-5,12,14H,6-11,18H2,1H3/t12-,14+/m0/s1
• InChIKey: HCOBYBFBYAGGPF-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(2-fluorobenzyl)-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): -1.6119144
• LogD (pH = 7.4): -1.207637
• Log P: 1.4125966
• 摩尔折射率: 80.06 cm^3
• 极化性: 31.105505 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: 1.2
• LOG S: -2.37
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6