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

• ChemBase编号: 730263
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)CCN(C)C)C
• InChI: InChI=1S/C21H38N4O3/c1-17(2)5-10-25-20(27)24(14-13-22(3)4)19(26)21(25)8-11-23(12-9-21)18-6-15-28-16-7-18/h17-18H,5-16H2,1-4H3
• InChIKey: QMIDASLTGIFVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(tetrahydro-2H-pyran-4-yl)-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): -5.4286175
• LogD (pH = 7.4): -2.374177
• Log P: 0.8428337
• 摩尔折射率: 111.2472 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.1
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5