5-benzyl-5-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 404819
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2occc2)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCN1CCCC1)CCc1ccco1
• InChI: InChI=1S/C28H36N4O4/c33-25(11-10-24-9-6-20-36-24)31-16-12-23(13-17-31)28(21-22-7-2-1-3-8-22)26(34)32(27(35)29-28)19-18-30-14-4-5-15-30/h1-3,6-9,20,23H,4-5,10-19,21H2,(H,29,35)
• InChIKey: NBQQZQRVMMXXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[3-(2-furyl)propanoyl]-4-piperidinyl}-3-[2-(1-pyrrolidinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.372952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40107718
• LogD (pH = 7.4): 1.3631136
• Log P: 2.396495
• 摩尔折射率: 136.9886 cm^3
• 极化性: 52.912056 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.89
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 9