N-[(3S,5S)-1-[(2,5-dimethylphenyl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 741364
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)ccc1C)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C21H28N4O2/c1-4-22-21(27)19-11-17(24-20(26)18-6-5-9-23-18)13-25(19)12-16-10-14(2)7-8-15(16)3/h5-10,17,19,23H,4,11-13H2,1-3H3,(H,22,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: SRQPVEHMVCPGJY-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(2,5-dimethylphenyl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-[(2,5-dimethylphenyl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4S)-1-(2,5-dimethylbenzyl)-N-ethyl-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.785151
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.56250143
• LogD (pH = 7.4): 2.0304759
• Log P: 2.2290907
• 摩尔折射率: 107.2475 cm^3
• 极化性: 40.731678 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 1.89
• LOG S: -3.5
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6