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

• ChemBase编号: 781393
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCN(CC1)C(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCN(CC1)C(C)C)C1CCCC1
• InChI: InChI=1S/C22H34N4O2/c1-15(2)25-10-8-17(9-11-25)23-13-16-12-19-20(24-21(16)28-3)14-26(22(19)27)18-6-4-5-7-18/h12,15,17-18,23H,4-11,13-14H2,1-3H3
• InChIKey: SUHWGTZIQIEXGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4233918
• LogD (pH = 7.4): -0.3649125
• Log P: 2.0362911
• 摩尔折射率: 111.8617 cm^3
• 极化性: 43.267067 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.14
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6