ethyl 3,5-dimethyl-4-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carbonyl}-1H-pyrrole-2-carboxylate

• ChemBase编号: 726149
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCC(CC1)CCC(=O)N1CCCC1)C
• InChI: InChI=1S/C22H33N3O4/c1-4-29-22(28)20-15(2)19(16(3)23-20)21(27)25-13-9-17(10-14-25)7-8-18(26)24-11-5-6-12-24/h17,23H,4-14H2,1-3H3
• InChIKey: GQPZWPISNYBGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-4-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carbonyl}-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-4-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidine-1-carbonyl}-1H-pyrrole-2-carboxylate
• 别名: ethyl 3,5-dimethyl-4-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}carbonyl)-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.181796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0968776
• LogD (pH = 7.4): 2.0968158
• Log P: 2.096879
• 摩尔折射率: 113.2455 cm^3
• 极化性: 42.553642 Å^3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.39
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5