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

• ChemBase编号: 350401
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2OCCC2)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCN1CCCC1
• InChI: InChI=1S/C26H36N4O4/c31-23(22-9-6-18-34-22)29-14-10-21(11-15-29)26(19-20-7-2-1-3-8-20)24(32)30(25(33)27-26)17-16-28-12-4-5-13-28/h1-3,7-8,21-22H,4-6,9-19H2,(H,27,33)
• InChIKey: QBPOQUFMJIIORD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.58042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1406932
• LogD (pH = 7.4): 0.62352306
• Log P: 1.6568795
• 摩尔折射率: 128.8605 cm^3
• 极化性: 50.107758 Å^3
• 极化表面积: 82.19 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: 1.09
• LOG S: -2.57
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7