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

• ChemBase编号: 473108
• 分子式: C22H38N6O2
• 平均质量: 418.57612
• 单一同位素质量: 418.30562449
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)CCN(C)C)C
• InChI: InChI=1S/C22H38N6O2/c1-17(2)7-10-28-21(30)27(14-13-24(4)5)20(29)22(28)8-11-26(12-9-22)16-19-15-23-25(6)18(19)3/h15,17H,7-14,16H2,1-6H3
• InChIKey: CQMHCGQYPKQSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-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): -4.3903275
• LogD (pH = 7.4): -0.8721098
• Log P: 1.2335421
• 摩尔折射率: 131.4374 cm^3
• 极化性: 45.982803 Å^3
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.27
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 6