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

• ChemBase编号: 631069
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)c1ccccc1)c1ccccc1)CC2)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cn(nc1c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C27H31N5O2/c1-20(2)32-25(33)27(29(3)26(32)34)14-16-30(17-15-27)18-22-19-31(23-12-8-5-9-13-23)28-24(22)21-10-6-4-7-11-21/h4-13,19-20H,14-18H2,1-3H3
• InChIKey: FRKHYPACPGJBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-diphenylpyrazol-4-yl)methyl]-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1-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): 0.7239263
• LogD (pH = 7.4): 2.363037
• Log P: 3.8688352
• 摩尔折射率: 133.2363 cm^3
• 极化性: 52.963886 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: 3.52
• LOG S: -5.21
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4