3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 758049
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c12c(n[nH]c2CCN(C(=O)C2N(CC3(C2)CCNCC3)C)C1)C1CCC1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCc3c(C1)c(n[nH]3)C1CCC1)CCNCC2
• InChI: InChI=1S/C20H31N5O/c1-24-13-20(6-8-21-9-7-20)11-17(24)19(26)25-10-5-16-15(12-25)18(23-22-16)14-3-2-4-14/h14,17,21H,2-13H2,1H3,(H,22,23)
• InChIKey: QGHPQGJAINWTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 3-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.3725815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3583217
• LogD (pH = 7.4): -3.1152003
• Log P: 0.64492583
• 摩尔折射率: 103.2637 cm^3
• 极化性: 39.70367 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.86
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2