3-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 794040
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1CC(CN(C)C)(O)CCC1)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CN1CCCC(C1)(O)CN(C)C)C(C)C
• InChI: InChI=1S/C20H32N4O3/c1-14(2)24-11-17-16(19(24)25)9-15(18(21-17)27-5)10-23-8-6-7-20(26,13-23)12-22(3)4/h9,14,26H,6-8,10-13H2,1-5H3
• InChIKey: XCPAACNAFCBHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-6-isopropyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}methyl)-6-isopropyl-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.719192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9095333
• LogD (pH = 7.4): -1.239727
• Log P: 0.7557068
• 摩尔折射率: 106.7043 cm^3
• 极化性: 40.94086 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.54
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6