5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 369126
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29N3O5/c1-27(25(32)30(26(33)28-27)21-14-18-4-2-3-5-19(18)15-21)20-8-10-29(11-9-20)24(31)13-17-6-7-22-23(12-17)35-16-34-22/h2-7,12,20-21H,8-11,13-16H2,1H3,(H,28,33)
• InChIKey: WRBYGEOFIBXYSG-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-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.438316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7028418
• LogD (pH = 7.4): 2.702803
• Log P: 2.7028422
• 摩尔折射率: 127.7779 cm^3
• 极化性: 49.630512 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.9
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4