7-{[2-methoxy-5-oxo-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 842001
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1CC2(OC(=O)NC2)CCC1)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1CCCC2(C1)CNC(=O)O2)C(C)C
• InChI: InChI=1S/C19H26N4O4/c1-12(2)23-9-15-14(17(23)24)7-13(16(21-15)26-3)8-22-6-4-5-19(11-22)10-20-18(25)27-19/h7,12H,4-6,8-11H2,1-3H3,(H,20,25)
• InChIKey: URUFJOUSRMYTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-methoxy-5-oxo-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-({6-isopropyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(6-isopropyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.306569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24791048
• LogD (pH = 7.4): 0.8309302
• Log P: 0.89679325
• 摩尔折射率: 99.4411 cm^3
• 极化性: 38.17888 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.64
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4