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

• ChemBase编号: 682799
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1[C@H](COCC1)CC)cc3
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C18H20N2O3S/c1-2-12-10-23-8-7-20(12)18(22)11-3-4-15-14(9-11)13-5-6-19-17(21)16(13)24-15/h3-4,9,12H,2,5-8,10H2,1H3,(H,19,21)/t12-/m0/s1
• InChIKey: OLRSKATUJLUZIH-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.073556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.114504
• LogD (pH = 7.4): 2.114504
• Log P: 2.1145043
• 摩尔折射率: 93.356 cm^3
• 极化性: 36.155636 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.57
• LOG S: -3.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2