7-methyl-11-(trimethylpyrimidin-4-yl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 385856
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(N2CC3(N(CCC2)C)CCNCC3)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCCN(C2(C1)CCNCC2)C)C
• InChI: InChI=1S/C17H29N5/c1-13-14(2)19-15(3)20-16(13)22-11-5-10-21(4)17(12-22)6-8-18-9-7-17/h18H,5-12H2,1-4H3
• InChIKey: DDWOWHKXSUZTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-11-(trimethylpyrimidin-4-yl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 7-methyl-11-(trimethylpyrimidin-4-yl)-3,7,11-triazaspiro[5.6]dodecane
• 别名: 7-methyl-11-(2,5,6-trimethylpyrimidin-4-yl)-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.906322
• LogD (pH = 7.4): -1.7817988
• Log P: 1.415798
• 摩尔折射率: 92.683 cm^3
• 极化性: 34.980877 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.8
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 1