8-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 830850
• 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)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C16H23N5O3/c1-20-7-3-12-11(9-20)13(19-18-12)14(22)21-6-2-4-16(5-8-21)10-17-15(23)24-16/h2-10H2,1H3,(H,17,23)(H,18,19)
• InChIKey: DXVHHJLDVHRDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 9.905786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0224855
• LogD (pH = 7.4): -0.6147159
• Log P: -0.44722053
• 摩尔折射率: 89.0998 cm^3
• 极化性: 33.320084 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -1.42
• LOG S: -1.73
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 1