N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 521218
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)c([nH]cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc[nH]c1C)CC
• InChI: InChI=1S/C16H26N4O2/c1-5-20(6-2)16(22)14-9-12(10-19(14)4)18-15(21)13-7-8-17-11(13)3/h7-8,12,14,17H,5-6,9-10H2,1-4H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: UEDVECDIAOVHMR-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1873522
• LogD (pH = 7.4): 0.18753591
• Log P: 0.337819
• 摩尔折射率: 87.47 cm^3
• 极化性: 33.06883 Å^3
• 极化表面积: 68.44 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: -0.21
• LOG S: -2.56
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5