5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 343708
• 分子式: C27H38N4O5
• 平均质量: 498.61442
• 单一同位素质量: 498.28422034
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H38N4O5/c1-3-11-27(25(33)31(26(34)28-27)15-10-21-5-4-12-29(21)2)20-8-13-30(14-9-20)24(32)17-19-6-7-22-23(16-19)36-18-35-22/h6-7,16,20-21H,3-5,8-15,17-18H2,1-2H3,(H,28,34)
• InChIKey: YOWKIEXUKBUBQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.589179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0914168
• LogD (pH = 7.4): 0.5094152
• Log P: 2.1013122
• 摩尔折射率: 134.6512 cm^3
• 极化性: 52.621983 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.86
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6