(2S)-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 528203
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)c2c(Cc3cc(c(cc3)C)F)cccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H21FN2O2/c1-13-8-9-14(12-17(13)21)11-15-5-2-3-6-16(15)20(25)23-10-4-7-18(23)19(22)24/h2-3,5-6,8-9,12,18H,4,7,10-11H2,1H3,(H2,22,24)/t18-/m0/s1
• InChIKey: UHFLFWOGXJEHRZ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidine-2-carboxamide
• 别名: 1-[2-(3-fluoro-4-methylbenzyl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.411629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.30795
• LogD (pH = 7.4): 3.30795
• Log P: 3.30795
• 摩尔折射率: 95.1177 cm^3
• 极化性: 35.635082 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.27
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4