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

• ChemBase编号: 609266
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(C(=O)N[C@H]2C[C@H](N(C2)CC)C(=O)NCC)ccc1c1ccccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-4-22-20(26)19-13-16(14-25(19)5-2)23-21(27)18-12-11-17(24(18)3)15-9-7-6-8-10-15/h6-12,16,19H,4-5,13-14H2,1-3H3,(H,22,26)(H,23,27)/t16-,19-/m0/s1
• InChIKey: IKXMCNCJVVCNOC-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-5-phenylpyrrole-2-carboxamide
• 别名: (4S)-N,1-diethyl-4-{[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.432673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17088628
• LogD (pH = 7.4): 1.4954773
• Log P: 1.6254853
• 摩尔折射率: 107.2115 cm^3
• 极化性: 42.158825 Å^3
• 极化表面积: 66.37 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: 2.15
• LOG S: -3.72
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6