3,7-dimethyl-11-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 407313
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C19H28N6O/c1-15-11-20-17-16(12-21-25(17)13-15)18(26)24-8-4-7-23(3)19(14-24)5-9-22(2)10-6-19/h11-13H,4-10,14H2,1-3H3
• InChIKey: ATTOPCJYCGGSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-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): -4.2070937
• LogD (pH = 7.4): -1.5488007
• Log P: 0.3220406
• 摩尔折射率: 113.9428 cm^3
• 极化性: 38.84919 Å^3
• 极化表面积: 56.98 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: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.66
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 1