6-cyclopentyl-3-{[(4-hydroxybutan-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 441382
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CCO)C)OC)C1CCCC1
• Canonical SMILES: OCCC(NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-12(7-8-22)19-10-13-9-15-16(20-17(13)24-2)11-21(18(15)23)14-5-3-4-6-14/h9,12,14,19,22H,3-8,10-11H2,1-2H3
• InChIKey: PZPPTKPRARETEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.992686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4408458
• LogD (pH = 7.4): 0.29325196
• Log P: 1.0225347
• 摩尔折射率: 92.8197 cm^3
• 极化性: 35.736187 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.45
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7