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

• ChemBase编号: 837529
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CCSC)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(CCSC)C)C1CCCC1
• InChI: InChI=1S/C19H29N3O2S/c1-13(8-9-25-3)20-11-14-10-16-17(21-18(14)24-2)12-22(19(16)23)15-6-4-5-7-15/h10,13,15,20H,4-9,11-12H2,1-3H3
• InChIKey: GBNUKAVUXZUGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-methoxy-3-({[4-(methylsulfanyl)butan-2-yl]amino}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-2-methoxy-3-({[4-(methylsulfanyl)butan-2-yl]amino}methyl)-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-2-methoxy-3-({[1-methyl-3-(methylthio)propyl]amino}methyl)-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): -0.0642347
• LogD (pH = 7.4): 1.6383854
• Log P: 2.6609132
• 摩尔折射率: 103.4993 cm^3
• 极化性: 40.005615 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8