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

• ChemBase编号: 323460
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O5/c1-28(26(33)31(27(34)29-28)22-15-19-4-2-3-5-20(19)16-22)21-10-12-30(13-11-21)25(32)9-7-18-6-8-23-24(14-18)36-17-35-23/h2-6,8,14,21-22H,7,9-13,15-17H2,1H3,(H,29,34)
• InChIKey: RRWGVMOIBNYABC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.54007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1474104
• LogD (pH = 7.4): 3.1473796
• Log P: 3.1474109
• 摩尔折射率: 132.3789 cm^3
• 极化性: 51.468273 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.23
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5