4-[(3-ethenylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 319558
• 分子式: C19H29N3
• 平均质量: 299.45366
• 单一同位素质量: 299.23614794
• SMILES: C12(N(CCN(C1)Cc1cc(C=C)ccc1)C)CCN(CC2)C
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C19H29N3/c1-4-17-6-5-7-18(14-17)15-22-13-12-21(3)19(16-22)8-10-20(2)11-9-19/h4-7,14H,1,8-13,15-16H2,2-3H3
• InChIKey: GXEVFBXHKRORPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-ethenylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(3-ethenylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-(3-vinylbenzyl)-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): -3.3039083
• LogD (pH = 7.4): -0.5298931
• Log P: 2.449039
• 摩尔折射率: 95.6778 cm^3
• 极化性: 37.298767 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.38
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3