9-(2,2-dimethylpent-4-en-1-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 349878
• 分子式: C17H33N3
• 平均质量: 279.46402
• 单一同位素质量: 279.26744807
• SMILES: C12(N(CCN(C1)C)C)CCN(CC(CC=C)(C)C)CC2
• Canonical SMILES: C=CCC(CN1CCC2(CC1)CN(C)CCN2C)(C)C
• InChI: InChI=1S/C17H33N3/c1-6-7-16(2,3)14-20-10-8-17(9-11-20)15-18(4)12-13-19(17)5/h6H,1,7-15H2,2-5H3
• InChIKey: UEOKFIAZEPQNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,2-dimethylpent-4-en-1-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(2,2-dimethylpent-4-en-1-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(2,2-dimethylpent-4-en-1-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.565566
• LogD (pH = 7.4): -2.3218791
• Log P: 2.1953173
• 摩尔折射率: 88.7673 cm^3
• 极化性: 34.97555 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.6
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4