ethyl 5-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 548259
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C17H27N3O4/c1-6-24-17(23)14-10(2)15(18-11(14)3)16(22)20-8-12(19(4)5)7-13(20)9-21/h12-13,18,21H,6-9H2,1-5H3/t12-,13+/m1/s1
• InChIKey: MAXGXXALZBDWHP-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.084797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1938188
• LogD (pH = 7.4): -0.44251734
• Log P: 0.68090254
• 摩尔折射率: 93.0791 cm^3
• 极化性: 35.02244 Å^3
• 极化表面积: 85.87 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: 2
• Log P: 1.38
• LOG S: -2.84
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 6