3-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 486879
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c12C(=O)N(Cc1nc(c(c2)CN1C[C@H]([C@H](CC1)CO)O)OC)C(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cc2c(nc1OC)CN(C2=O)C(C)C
• InChI: InChI=1S/C18H27N3O4/c1-11(2)21-8-15-14(18(21)24)6-13(17(19-15)25-3)7-20-5-4-12(10-22)16(23)9-20/h6,11-12,16,22-23H,4-5,7-10H2,1-3H3/t12-,16-/m1/s1
• InChIKey: RXCFZVMOXDBQHL-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methoxy-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-6-isopropyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-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: 13.86822
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3326006
• LogD (pH = 7.4): -0.27843
• Log P: -0.21685553
• 摩尔折射率: 95.0971 cm^3
• 极化性: 36.38178 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.57
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 5