(2R)-N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 855531
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CCc1ccc(F)cc1)[C@@H]1NCCC1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)[C@H]1CCCN1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-26-19-5-2-4-17(14-19)15-24(21(25)20-6-3-12-23-20)13-11-16-7-9-18(22)10-8-16/h2,4-5,7-10,14,20,23H,3,6,11-13,15H2,1H3/t20-/m1/s1
• InChIKey: ZKOPKXVCEFOHRH-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-(3-methoxybenzyl)-D-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05897294
• LogD (pH = 7.4): 0.90804875
• Log P: 3.2659063
• 摩尔折射率: 100.3397 cm^3
• 极化性: 38.82404 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