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

• ChemBase编号: 572691
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CCN(C(=O)C)CC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCN(CC1)C(=O)C)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-14(26)24-9-7-16(8-10-24)22-12-15-11-18-19(23-20(15)28-2)13-25(21(18)27)17-5-3-4-6-17/h11,16-17,22H,3-10,12-13H2,1-2H3
• InChIKey: ZUPNYYHBDBLLHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.198388
• LogD (pH = 7.4): -0.48595753
• Log P: 0.48980242
• 摩尔折射率: 106.9655 cm^3
• 极化性: 41.12777 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.89
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5