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

• ChemBase编号: 717504
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)CCN(C)C
• InChI: InChI=1S/C17H32N4O2/c1-6-21-16(23)20(12-11-18(4)5)15(22)17(21)7-9-19(10-8-17)13-14(2)3/h14H,6-13H2,1-5H3
• InChIKey: VTZLBJOWNBDVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-isobutyl-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): -5.408678
• LogD (pH = 7.4): -2.381218
• Log P: 0.8718406
• 摩尔折射率: 92.8423 cm^3
• 极化性: 36.0558 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: 1.46
• LOG S: -0.71
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3