3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(furan-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 828322
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2occc2)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccco1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H31N3O3/c1-2-31-28(34)32(25-18-23-6-3-4-7-24(23)19-25)27(33)29(31)13-15-30(16-14-29)20-21-9-11-22(12-10-21)26-8-5-17-35-26/h3-12,17,25H,2,13-16,18-20H2,1H3
• InChIKey: BDEWOEYINIDKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(furan-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[4-(furan-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[4-(2-furyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0847709
• LogD (pH = 7.4): 2.7699084
• Log P: 4.153628
• 摩尔折射率: 135.5661 cm^3
• 极化性: 53.441864 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -6.37
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4