(2S,4S)-N-ethyl-4-[3-(3-fluorophenyl)benzamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 724303
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c3cc(F)ccc3)ccc2)C1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H24FN3O2/c1-3-23-21(27)19-12-18(13-25(19)2)24-20(26)16-8-4-6-14(10-16)15-7-5-9-17(22)11-15/h4-11,18-19H,3,12-13H2,1-2H3,(H,23,27)(H,24,26)/t18-,19-/m0/s1
• InChIKey: MDEKPOVEHKYPDC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[3-(3-fluorophenyl)benzamido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[3-(3-fluorophenyl)benzamido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(3'-fluorobiphenyl-3-yl)carbonyl]amino}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.973032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0505136
• LogD (pH = 7.4): 2.1900885
• Log P: 2.2678168
• 摩尔折射率: 103.2688 cm^3
• 极化性: 40.490585 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.38
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5