3-methyl-7-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 487450
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H21N5O3/c1-18-5-3-11-10(7-18)12(17-16-11)13(21)20-6-4-15(9-20)8-19(2)14(22)23-15/h3-9H2,1-2H3,(H,16,17)
• InChIKey: CIXODAKJUQCTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 9.893387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3760934
• LogD (pH = 7.4): -0.9683867
• Log P: -0.8008669
• 摩尔折射率: 84.4865 cm^3
• 极化性: 31.492212 Å^3
• 极化表面积: 81.77 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: -2.3
• LOG S: -0.88
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 1