12-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 382365
• 分子式: C21H18N2O3S
• 平均质量: 378.44422
• 单一同位素质量: 378.10381345
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1Cc2c(C(C1)O)cccc2)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCNC(=O)c1s2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C21H18N2O3S/c24-17-11-23(10-13-3-1-2-4-14(13)17)21(26)12-5-6-18-16(9-12)15-7-8-22-20(25)19(15)27-18/h1-6,9,17,24H,7-8,10-11H2,(H,22,25)
• InChIKey: CAMLDTWNOHSWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(4-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-(4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.752328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2392728
• LogD (pH = 7.4): 2.2392726
• Log P: 2.2392728
• 摩尔折射率: 104.4684 cm^3
• 极化性: 40.132504 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.65
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1