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

• ChemBase编号: 383781
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2oc(cc2)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C24H29N3O3/c1-16-7-8-21(30-16)15-26-11-9-19(10-12-26)24(2)22(28)27(23(29)25-24)20-13-17-5-3-4-6-18(17)14-20/h3-8,19-20H,9-15H2,1-2H3,(H,25,29)
• InChIKey: VOOIJLOPPMUIIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.318325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22578572
• LogD (pH = 7.4): 1.9924372
• Log P: 3.0026557
• 摩尔折射率: 115.1711 cm^3
• 极化性: 44.2467 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.77
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4