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

• ChemBase编号: 705465
• 分子式: C21H36N6O2
• 平均质量: 404.54954
• 单一同位素质量: 404.28997442
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CCN(C)C)C
• InChI: InChI=1S/C21H36N6O2/c1-17(2)6-9-27-20(29)26(13-12-23(3)4)19(28)21(27)7-10-25(11-8-21)16-18-14-22-24(5)15-18/h14-15,17H,6-13,16H2,1-5H3
• InChIKey: APCJVEHVTCCUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -4.3829746
• LogD (pH = 7.4): -0.8661731
• Log P: 1.0339807
• 摩尔折射率: 126.2877 cm^3
• 极化性: 44.221687 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: 1.53
• LOG S: -1.68
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 6