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

• ChemBase编号: 314249
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2(CC2)c2ccccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C28H40N4O3/c1-3-14-28(25(34)32(26(35)29-28)20-13-23-10-7-17-30(23)2)22-11-18-31(19-12-22)24(33)27(15-16-27)21-8-5-4-6-9-21/h4-6,8-9,22-23H,3,7,10-20H2,1-2H3,(H,29,35)
• InChIKey: STDDTSLHSAMXSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.71078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07937654
• LogD (pH = 7.4): 1.5214654
• Log P: 3.1133533
• 摩尔折射率: 136.1576 cm^3
• 极化性: 53.079742 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: 4.24
• LOG S: -4.95
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6