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

• ChemBase编号: 790721
• 分子式: C28H42N4O3
• 平均质量: 482.65808
• 单一同位素质量: 482.32569122
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCCc2ccccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C28H42N4O3/c1-3-17-28(26(34)32(27(35)29-28)21-16-24-12-8-18-30(24)2)23-14-19-31(20-15-23)25(33)13-7-11-22-9-5-4-6-10-22/h4-6,9-10,23-24H,3,7-8,11-21H2,1-2H3,(H,29,35)
• InChIKey: NXMOOAMMMVDZRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.806872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17448565
• LogD (pH = 7.4): 1.7753321
• Log P: 3.367216
• 摩尔折射率: 138.0863 cm^3
• 极化性: 53.809135 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.16
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8