8-methyl-2-propyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 763684
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)C2N(CC3(C2)CCN(CC3)C)CCC)Cc2c(n[nH]c2)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)N1CCc3c(C1)c[nH]n3)CCN(CC2)C
• InChI: InChI=1S/C19H31N5O/c1-3-7-24-14-19(5-9-22(2)10-6-19)11-17(24)18(25)23-8-4-16-15(13-23)12-20-21-16/h12,17H,3-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: MEVMOOPDHVYUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-propyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-2-propyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-2-propyl-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 13.643854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6463695
• LogD (pH = 7.4): -3.0649354
• Log P: 0.8900928
• 摩尔折射率: 100.6736 cm^3
• 极化性: 38.671135 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3