6-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 616363
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(N1Cc2c(C1=O)cccn2)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H17N3OS/c1-10(15-18-12-6-2-3-7-14(12)21-15)19-9-13-11(16(19)20)5-4-8-17-13/h4-5,8,10H,2-3,6-7,9H2,1H3
• InChIKey: DGKOKUNLKPGZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.948173
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.369139
• LogD (pH = 7.4): 2.3700593
• Log P: 2.3700712
• 摩尔折射率: 81.4437 cm^3
• 极化性: 30.917929 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.93
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2