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

• ChemBase编号: 654022
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CCN(C)C
• InChI: InChI=1S/C18H34N4O2/c1-7-22-16(24)21(13-12-19(5)6)15(23)18(22)8-10-20(11-9-18)14-17(2,3)4/h7-14H2,1-6H3
• InChIKey: NUWRGIGMPHPMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(2,2-dimethylpropyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(2,2-dimethylpropyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(2,2-dimethylpropyl)-1-ethyl-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): -4.99565
• LogD (pH = 7.4): -1.8748635
• Log P: 1.2498415
• 摩尔折射率: 97.2404 cm^3
• 极化性: 37.895752 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -0.76
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4