8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 671613
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1ccccn1)C
• InChI: InChI=1S/C22H30N6O2/c1-17(2)13-28-21(30)27(16-19-6-4-5-9-23-19)20(29)22(28)7-10-26(11-8-22)15-18-12-24-25(3)14-18/h4-6,9,12,14,17H,7-8,10-11,13,15-16H2,1-3H3
• InChIKey: WRNVNTJZJOVTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-8-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-pyridinylmethyl)-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): -1.3032414
• LogD (pH = 7.4): 0.48320785
• Log P: 1.2369939
• 摩尔折射率: 125.5241 cm^3
• 极化性: 44.024715 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -3.09
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5