ethyl 4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 850317
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO)C
• InChI: InChI=1S/C16H25N3O4/c1-5-23-16(22)14-9(2)13(10(3)17-14)15(21)18-11-6-12(8-20)19(4)7-11/h11-12,17,20H,5-8H2,1-4H3,(H,18,21)/t11-,12+/m1/s1
• InChIKey: WIGGKOSSMCSMKI-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.220205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8485638
• LogD (pH = 7.4): -0.11138948
• Log P: 0.45722649
• 摩尔折射率: 88.1824 cm^3
• 极化性: 33.189907 Å^3
• 极化表面积: 94.66 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: 5
• 质子供体: 3
• Log P: 0.64
• LOG S: -2.1
• 极化表面积: 94.66 Å^2
• 可自由旋转的化学键: 6