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

• ChemBase编号: 733930
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccc(cc1)OC)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H33N5O3/c1-3-33-28(36)34(24-16-21-6-4-5-7-22(21)17-24)27(35)29(33)12-14-32(15-13-29)19-23-18-30-31-26(23)20-8-10-25(37-2)11-9-20/h4-11,18,24H,3,12-17,19H2,1-2H3,(H,30,31)
• InChIKey: VHKPOAHKLIQVCM-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-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]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-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.527598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6248274
• LogD (pH = 7.4): 2.340013
• Log P: 3.6257443
• 摩尔折射率: 142.9538 cm^3
• 极化性: 55.88697 Å^3
• 极化表面积: 81.77 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: 3.18
• LOG S: -5.76
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4