5-[1-(3-methylbutanoyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 376565
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC(C)C)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)CC(C)C
• InChI: InChI=1S/C23H40N4O3/c1-5-11-23(18-8-13-26(14-9-18)20(28)16-17(2)3)21(29)27(22(30)24-23)15-10-19-7-6-12-25(19)4/h17-19H,5-16H2,1-4H3,(H,24,30)
• InChIKey: MLHPDKQYQHCTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methylbutanoyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-methylbutanoyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(3-methylbutanoyl)-4-piperidinyl]-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.902219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1168684
• LogD (pH = 7.4): 0.4839828
• Log P: 2.0758624
• 摩尔折射率: 117.9389 cm^3
• 极化性: 46.066994 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.9
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5