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

• ChemBase编号: 413188
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2(CC2)C)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1)(Cc1ccccc1)C1CCN(CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C26H36N4O3/c1-25(11-12-25)22(31)29-15-9-21(10-16-29)26(19-20-7-3-2-4-8-20)23(32)30(24(33)27-26)18-17-28-13-5-6-14-28/h2-4,7-8,21H,5-6,9-19H2,1H3,(H,27,33)
• InChIKey: UUZVNYMOKWGITO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.658579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24851577
• LogD (pH = 7.4): 1.5157076
• Log P: 2.549058
• 摩尔折射率: 127.021 cm^3
• 极化性: 49.40155 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.25
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7