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

• ChemBase编号: 852972
• 分子式: C19H36N4O2
• 平均质量: 352.51474
• 单一同位素质量: 352.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)CCN(C)C)C
• InChI: InChI=1S/C19H36N4O2/c1-15(2)7-10-23-18(25)22(14-13-20(5)6)17(24)19(23)8-11-21(12-9-19)16(3)4/h15-16H,7-14H2,1-6H3
• InChIKey: OYRKYGDTMLQVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-isopropyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.5018835
• LogD (pH = 7.4): -1.2292955
• Log P: 1.6550306
• 摩尔折射率: 101.9391 cm^3
• 极化性: 39.73629 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -1.32
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4