11-[(3,4-dimethylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 679376
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: C12(N(CCCN(C1)Cc1cc(c(cc1)C)C)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H33N3/c1-17-6-7-19(14-18(17)2)15-23-11-5-10-22(4)20(16-23)8-12-21(3)13-9-20/h6-7,14H,5,8-13,15-16H2,1-4H3
• InChIKey: BHHSCJYVKCTHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(3,4-dimethylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-[(3,4-dimethylphenyl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-(3,4-dimethylbenzyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.296176
• LogD (pH = 7.4): -0.36187178
• Log P: 2.7991395
• 摩尔折射率: 100.9393 cm^3
• 极化性: 39.14122 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.52
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2