8-[(1,3-dimethyl-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: 687146
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1ccccn1)C
• InChI: InChI=1S/C23H32N6O2/c1-17(2)13-29-22(31)28(16-20-7-5-6-10-24-20)21(30)23(29)8-11-27(12-9-23)15-19-14-26(4)25-18(19)3/h5-7,10,14,17H,8-9,11-13,15-16H2,1-4H3
• InChIKey: OIZDXFYGBBQWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-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: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-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): -1.3536878
• LogD (pH = 7.4): 0.43578786
• Log P: 1.3683641
• 摩尔折射率: 130.1156 cm^3
• 极化性: 45.784054 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: 0.89
• LOG S: -3.52
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5