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

• ChemBase编号: 662274
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1CC(O)(CO)CCC1)cc3
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C18H20N2O4S/c21-10-18(24)5-1-7-20(9-18)17(23)11-2-3-14-13(8-11)12-4-6-19-16(22)15(12)25-14/h2-3,8,21,24H,1,4-7,9-10H2,(H,19,22)
• InChIKey: CBZCNKIPYBONLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-[3-hydroxy-3-(hydroxymethyl)piperidine-1-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-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.443435
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4030364
• LogD (pH = 7.4): 0.40303618
• Log P: 0.40303656
• 摩尔折射率: 95.0241 cm^3
• 极化性: 36.730553 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.04
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2