2-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 657447
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)24-8-4-6-19(18(24)26)7-10-23(12-19)17(25)16-14-11-22(3)9-5-15(14)20-21-16/h13H,4-12H2,1-3H3,(H,20,21)
• InChIKey: XJDVVAPZTSHUHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.902372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2161037
• LogD (pH = 7.4): 0.19164866
• Log P: 0.35914952
• 摩尔折射率: 101.8657 cm^3
• 极化性: 38.09253 Å^3
• 极化表面积: 72.54 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: 1
• Log P: -0.87
• LOG S: -2.39
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2