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

• ChemBase编号: 534241
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H23N5O3/c1-19-7-4-12-11(8-19)13(18-17-12)14(22)21-6-3-5-16(10-21)9-20(2)15(23)24-16/h3-10H2,1-2H3,(H,17,18)
• InChIKey: CVSIYAKBKQJCSY-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[4.5]decan-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[4.5]decan-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[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.893821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8587317
• LogD (pH = 7.4): -0.45102304
• Log P: -0.28350422
• 摩尔折射率: 89.1311 cm^3
• 极化性: 33.32008 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: -1.74
• LOG S: -1.46
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 1