1,9-dimethyl-4-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 789340
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C20H28N6O/c1-16-17(14-22-26(16)18-6-4-5-9-21-18)19(27)25-13-12-24(3)20(15-25)7-10-23(2)11-8-20/h4-6,9,14H,7-8,10-13,15H2,1-3H3
• InChIKey: QQUMRDJRTNOIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-[5-methyl-1-(pyridin-2-yl)pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0060906
• LogD (pH = 7.4): -0.85561395
• Log P: 0.7310976
• 摩尔折射率: 107.9886 cm^3
• 极化性: 40.45167 Å^3
• 极化表面积: 57.5 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: 1.59
• LOG S: -3.24
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 2