1-methyl-N-[(3R,5S)-1-methyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 755463
• 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)C)C(=O)NC(C)C)ccc1c1ccccc1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)22-21(27)19-12-16(13-24(19)3)23-20(26)18-11-10-17(25(18)4)15-8-6-5-7-9-15/h5-11,14,16,19H,12-13H2,1-4H3,(H,22,27)(H,23,26)/t16-,19+/m1/s1
• InChIKey: LYIZGVLGNRAUSW-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.359877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42486447
• LogD (pH = 7.4): 1.5996515
• Log P: 1.6852524
• 摩尔折射率: 106.8817 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.57
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 5