5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 839925
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(C(=O)C2CN(C(=O)CCC3(NC(=O)CC3)Cc3cc4c(OCO4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)C(=O)c1nccn1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N4O5/c1-28-12-10-26-24(28)23(32)18-3-2-11-29(15-18)22(31)7-9-25(8-6-21(30)27-25)14-17-4-5-19-20(13-17)34-16-33-19/h4-5,10,12-13,18H,2-3,6-9,11,14-16H2,1H3,(H,27,30)
• InChIKey: IBFVOHIMWZHZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-{3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-(3-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.729983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1341776
• LogD (pH = 7.4): 1.1501606
• Log P: 1.1503692
• 摩尔折射率: 123.4805 cm^3
• 极化性: 47.82351 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.39
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7