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

• ChemBase编号: 785424
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2/c1-13-10-17(14(2)24(13)16-8-6-5-7-9-16)19(25)22-15-11-18(20(26)21-3)23(4)12-15/h5-10,15,18H,11-12H2,1-4H3,(H,21,26)(H,22,25)/t15-,18+/m1/s1
• InChIKey: GPHAQDYTJGFZCT-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21229826
• LogD (pH = 7.4): 1.3943875
• Log P: 1.4817228
• 摩尔折射率: 113.2194 cm^3
• 极化性: 39.56742 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.82
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 4