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

• ChemBase编号: 453304
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)c1ccccc1)c1ccccc1)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C27H31N5O3/c1-29-25(33)27(31(26(29)34)17-18-35-2)13-15-30(16-14-27)19-22-20-32(23-11-7-4-8-12-23)28-24(22)21-9-5-3-6-10-21/h3-12,20H,13-19H2,1-2H3
• InChIKey: AQVVPYKNBQAXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.082152046
• LogD (pH = 7.4): 1.566831
• Log P: 3.0484767
• 摩尔折射率: 135.1124 cm^3
• 极化性: 53.636646 Å^3
• 极化表面积: 70.91 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: 0
• Log P: 2.95
• LOG S: -4.97
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6