5-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 786956
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H29N3O3/c1-12-18(13(2)21-19(12)14(3)24)20(26)22-15-10-17(25)23(11-15)16-8-6-4-5-7-9-16/h15-16,21H,4-11H2,1-3H3,(H,22,26)
• InChIKey: IPVGJFJTNDJGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.508723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8055639
• LogD (pH = 7.4): 1.8055348
• Log P: 1.8055645
• 摩尔折射率: 100.9791 cm^3
• 极化性: 38.171234 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4