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

• ChemBase编号: 702611
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC1CC(CCC1)(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC1CCCC(C1)(C)C)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-22(2)10-6-7-16(12-22)23-13-15-11-18-19(24-20(15)27-3)14-25(21(18)26)17-8-4-5-9-17/h11,16-17,23H,4-10,12-14H2,1-3H3
• InChIKey: BLOODIFJOACRRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.997793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6834396
• LogD (pH = 7.4): 2.2707527
• Log P: 3.6224387
• 摩尔折射率: 107.2811 cm^3
• 极化性: 41.739876 Å^3
• 极化表面积: 54.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.42
• 极化表面积: 54.46 Å^2