3,7-dimethyl-11-{5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 823886
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c1(c2c(n[nH]1)CCN(C2)C)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1[nH]nc2c1CN(C)CC2
• InChI: InChI=1S/C19H32N6O/c1-22-11-6-19(7-12-22)14-25(9-4-8-24(19)3)18(26)17-15-13-23(2)10-5-16(15)20-21-17/h4-14H2,1-3H3,(H,20,21)
• InChIKey: MUSGZHVGQLHDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-{5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-{5-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-[(5-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 9.573759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.616773
• LogD (pH = 7.4): -2.6136656
• Log P: -1.1784534
• 摩尔折射率: 106.0254 cm^3
• 极化性: 39.91088 Å^3
• 极化表面积: 58.71 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: 1
• Log P: -0.57
• LOG S: -2.65
• 极化表面积: 58.71 Å^2
• 可自由旋转的化学键: 1