(2R)-N-[2-(4-fluorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 489266
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CCc1ccc(F)cc1)[C@@H]1NCCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)[C@H]1CCCN1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-26-20-7-3-2-5-17(20)15-24(21(25)19-6-4-13-23-19)14-12-16-8-10-18(22)11-9-16/h2-3,5,7-11,19,23H,4,6,12-15H2,1H3/t19-/m1/s1
• InChIKey: BGWVFLBYKYHOSP-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[2-(4-fluorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-[2-(4-fluorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-(2-methoxybenzyl)-D-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.058972977
• LogD (pH = 7.4): 0.90804917
• Log P: 3.2659063
• 摩尔折射率: 100.3397 cm^3
• 极化性: 38.82425 Å^3
• 极化表面积: 41.57 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: 2.99
• LOG S: -4.35
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7