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

• ChemBase编号: 831029
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n[nH]c1)c1ccc(cc1)OC)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C27H31N5O4/c1-30-26(34)32(17-19-4-8-22(35-2)9-5-19)25(33)27(30)12-14-31(15-13-27)18-21-16-28-29-24(21)20-6-10-23(36-3)11-7-20/h4-11,16H,12-15,17-18H2,1-3H3,(H,28,29)
• InChIKey: MHLJGKSTQMKEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-8-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.300815
• LogD (pH = 7.4): 1.4052631
• Log P: 2.7229483
• 摩尔折射率: 136.9336 cm^3
• 极化性: 53.60484 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.79
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 5