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

• ChemBase编号: 771140
• 分子式: C24H36N4O3S
• 平均质量: 460.63264
• 单一同位素质量: 460.25081203
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2sc(cc2)C)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C24H36N4O3S/c1-4-12-24(18-9-14-27(15-10-18)21(29)20-8-7-17(2)32-20)22(30)28(23(31)25-24)16-11-19-6-5-13-26(19)3/h7-8,18-19H,4-6,9-16H2,1-3H3,(H,25,31)
• InChIKey: OUQRQQLMDRNJAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.448083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13607231
• LogD (pH = 7.4): 1.4647459
• Log P: 3.0566554
• 摩尔折射率: 126.7791 cm^3
• 极化性: 48.53141 Å^3
• 极化表面积: 72.96 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: 2.26
• LOG S: -5.15
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5