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

• ChemBase编号: 389048
• 分子式: C24H42N4O3
• 平均质量: 434.61528
• 单一同位素质量: 434.32569122
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC(C)C)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)CCC(C)C
• InChI: InChI=1S/C24H42N4O3/c1-5-13-24(19-10-15-27(16-11-19)21(29)9-8-18(2)3)22(30)28(23(31)25-24)17-12-20-7-6-14-26(20)4/h18-20H,5-17H2,1-4H3,(H,25,31)
• InChIKey: HSGKXJIZZHHFAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.705866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.672299
• LogD (pH = 7.4): 0.92854196
• Log P: 2.520431
• 摩尔折射率: 122.5399 cm^3
• 极化性: 47.905636 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.07
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6