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

• ChemBase编号: 580047
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1Cc2c(C1)cccc2)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1Cc2c(C1)cccc2)C1CCCC1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-17(13-24-18-10-15-6-2-3-7-16(15)11-18)12-20-21(25-22)14-26(23(20)27)19-8-4-5-9-19/h2-3,6-7,12,18-19,24H,4-5,8-11,13-14H2,1H3
• InChIKey: CGCSAQFPLXQTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6261399
• LogD (pH = 7.4): 2.3294628
• Log P: 3.348892
• 摩尔折射率: 109.5906 cm^3
• 极化性: 41.970413 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.8
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5