11-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 665690
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12n(ncc1CN1CC3(N(CCC1)C)CCN(CC3)C)c(cc(n2)C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C20H32N6/c1-16-12-17(2)26-19(22-16)18(13-21-26)14-25-9-5-8-24(4)20(15-25)6-10-23(3)11-7-20/h12-13H,5-11,14-15H2,1-4H3
• InChIKey: UNCLZTYQIDEDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.0346785
• LogD (pH = 7.4): -2.138492
• Log P: 0.78295505
• 摩尔折射率: 118.3137 cm^3
• 极化性: 41.137115 Å^3
• 极化表面积: 39.91 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.18
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 2