6-cyclopentyl-3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 360788
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: c12C(=O)N(Cc1nc(c(C(=O)N1CCC(CC1)(O)CO)c2)OC)C1CCCC1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H27N3O5/c1-28-17-15(18(25)22-8-6-20(27,12-24)7-9-22)10-14-16(21-17)11-23(19(14)26)13-4-2-3-5-13/h10,13,24,27H,2-9,11-12H2,1H3
• InChIKey: GJFNEBGLNLYBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]carbonyl}-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.536953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4725284
• LogD (pH = 7.4): -0.47252846
• Log P: -0.47252813
• 摩尔折射率: 102.7732 cm^3
• 极化性: 38.87099 Å^3
• 极化表面积: 103.2 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: 2
• Log P: -0.16
• LOG S: -3.21
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 4