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

• ChemBase编号: 726254
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(c(C(=O)N3CC4(OC(=O)N(C4)C)CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC3(C2)CN(C(=O)O3)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H21N5O3/c1-10-7-12(13-11(2)19-21(4)14(13)18-10)15(23)22-6-5-17(9-22)8-20(3)16(24)25-17/h7H,5-6,8-9H2,1-4H3
• InChIKey: HISLVLRCSBEOPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30434588
• LogD (pH = 7.4): -0.30421984
• Log P: -0.30421823
• 摩尔折射率: 101.5407 cm^3
• 极化性: 34.604633 Å^3
• 极化表面积: 80.56 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: 0
• Log P: -0.55
• LOG S: -2.54
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 1