8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 447417
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)c1ccccc1)c1ccccc1)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H29N5O2/c1-3-30-25(33)28(2)24(32)26(30)14-16-29(17-15-26)18-21-19-31(22-12-8-5-9-13-22)27-23(21)20-10-6-4-7-11-20/h4-13,19H,3,14-18H2,1-2H3
• InChIKey: XOIGMHGCFPEPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32163072
• LogD (pH = 7.4): 1.9706132
• Log P: 3.4522603
• 摩尔折射率: 128.8175 cm^3
• 极化性: 51.118607 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 3.21
• LOG S: -5.38
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4