ethyl 5-[2-(5-carbamoylthiophen-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 826498
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H23N3O4S/c1-4-26-19(25)15-10(2)16(21-11(15)3)18(24)22-9-5-6-12(22)13-7-8-14(27-13)17(20)23/h7-8,12,21H,4-6,9H2,1-3H3,(H2,20,23)
• InChIKey: QCCVEEGIIVALSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(5-carbamoylthiophen-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(5-carbamoylthiophen-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-({2-[5-(aminocarbonyl)-2-thienyl]-1-pyrrolidinyl}carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.078849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4303887
• LogD (pH = 7.4): 2.4303107
• Log P: 2.43039
• 摩尔折射率: 104.1071 cm^3
• 极化性: 38.500725 Å^3
• 极化表面积: 105.49 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.12
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 6