5-benzyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 526419
• 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)c2c(oc(c2)C)C)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1)(Cc1ccccc1)C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C28H36N4O4/c1-20-18-24(21(2)36-20)25(33)31-14-10-23(11-15-31)28(19-22-8-4-3-5-9-22)26(34)32(27(35)29-28)17-16-30-12-6-7-13-30/h3-5,8-9,18,23H,6-7,10-17,19H2,1-2H3,(H,29,35)
• InChIKey: FBFRVQLCDAWIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-3-[2-(1-pyrrolidinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.209326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19078149
• LogD (pH = 7.4): 1.5733807
• Log P: 2.6067898
• 摩尔折射率: 138.6041 cm^3
• 极化性: 52.553627 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.73
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7