8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 439371
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)CC(C)C
• InChI: InChI=1S/C20H33N5O3/c1-15(2)13-24-18(26)20(25(19(24)27)10-11-28-5)6-8-23(9-7-20)14-17-12-21-22(4)16(17)3/h12,15H,6-11,13-14H2,1-5H3
• InChIKey: GOFSYQGZWGAAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isobutyl-1-(2-methoxyethyl)-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): -1.928757
• LogD (pH = 7.4): -0.1577565
• Log P: 0.8013071
• 摩尔折射率: 119.7838 cm^3
• 极化性: 41.489502 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: 0.89
• LOG S: -1.75
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5