5-{1-[(2E)-2-methylbut-2-enoyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 386113
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C(=C/C)/C)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)/C(=C/C)/C
• InChI: InChI=1S/C23H38N4O3/c1-5-12-23(18-9-14-26(15-10-18)20(28)17(3)6-2)21(29)27(22(30)24-23)16-11-19-8-7-13-25(19)4/h6,18-19H,5,7-16H2,1-4H3,(H,24,30)/b17-6+
• InChIKey: KBZBNLOMBQQCIY-UBKPWBPPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8768215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0105145
• LogD (pH = 7.4): 0.5903366
• Log P: 2.1822174
• 摩尔折射率: 118.8407 cm^3
• 极化性: 45.823254 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: 2.34
• LOG S: -4.43
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5