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

• ChemBase编号: 357714
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12c(c(C(=O)N3CCC4(OC(=O)N(C4)C)CCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC3(CC2)CN(C(=O)O3)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C19H25N5O3/c1-12-10-14(15-13(2)21-23(4)16(15)20-12)17(25)24-8-5-6-19(7-9-24)11-22(3)18(26)27-19/h10H,5-9,11H2,1-4H3
• InChIKey: QELWJHXTTDHYLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27297643
• LogD (pH = 7.4): 0.27310258
• Log P: 0.2731042
• 摩尔折射率: 111.0507 cm^3
• 极化性: 38.26966 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: 0.27
• LOG S: -3.45
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 1