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

• ChemBase编号: 327211
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(OC)ccc2)OC)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H33N3O4/c1-27(25(31)30(26(32)28-27)22-15-18-7-4-5-8-19(18)16-22)21-11-13-29(14-12-21)17-20-9-6-10-23(33-2)24(20)34-3/h4-10,21-22H,11-17H2,1-3H3,(H,28,32)
• InChIKey: IVUQUEVZMFPOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2,3-dimethoxybenzyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.3007345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9252115
• LogD (pH = 7.4): 2.6929214
• Log P: 3.427505
• 摩尔折射率: 130.5569 cm^3
• 极化性: 50.65201 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.67
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4