3,7-dimethyl-11-[(6-methylpyridin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 737177
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: C12(N(CCCN(C1)Cc1nc(ccc1)C)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cccc(n1)C
• InChI: InChI=1S/C18H30N4/c1-16-6-4-7-17(19-16)14-22-11-5-10-21(3)18(15-22)8-12-20(2)13-9-18/h4,6-7H,5,8-15H2,1-3H3
• InChIKey: IYALSQAGIMVXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-[(6-methylpyridin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-[(6-methylpyridin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-[(6-methylpyridin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.9680214
• LogD (pH = 7.4): -2.0747187
• Log P: 0.76746637
• 摩尔折射率: 92.7693 cm^3
• 极化性: 36.44418 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -0.46
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 2