(2S,4S)-N-ethyl-1-methyl-4-{2-[(4-methylphenyl)methyl]benzamido}pyrrolidine-2-carboxamide

• ChemBase编号: 533679
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(Cc3ccc(cc3)C)cccc2)C1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccccc1Cc1ccc(cc1)C
• InChI: InChI=1S/C23H29N3O2/c1-4-24-23(28)21-14-19(15-26(21)3)25-22(27)20-8-6-5-7-18(20)13-17-11-9-16(2)10-12-17/h5-12,19,21H,4,13-15H2,1-3H3,(H,24,28)(H,25,27)/t19-,21-/m0/s1
• InChIKey: ZMFTVZMCLQRJIU-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-methyl-4-{2-[(4-methylphenyl)methyl]benzamido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-methyl-4-{2-[(4-methylphenyl)methyl]benzamido}pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-methyl-4-{[2-(4-methylbenzyl)benzoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.988427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8483562
• LogD (pH = 7.4): 3.0022666
• Log P: 3.083105
• 摩尔折射率: 112.6946 cm^3
• 极化性: 43.02412 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6