5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 334433
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27N3O5/c1-26(24(31)29(25(32)27-26)20-12-16-4-2-3-5-17(16)13-20)19-8-10-28(11-9-19)23(30)18-6-7-21-22(14-18)34-15-33-21/h2-7,14,19-20H,8-13,15H2,1H3,(H,27,32)
• InChIKey: FMOPRQHZGYMKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.173365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7226758
• LogD (pH = 7.4): 2.7226045
• Log P: 2.7226768
• 摩尔折射率: 123.7265 cm^3
• 极化性: 47.5842 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -6.12
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3