(1S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121676
• 分子式: C17H14N2O5S
• 平均质量: 358.36846
• 单一同位素质量: 358.06234256
• SMILES: N1(c2nc3c(s2)ccc(c3)OC)C(=O)C2[C@@]3(C1)O[C@H](C2C(=O)O)C=C3
• Canonical SMILES: COc1ccc2c(c1)nc(s2)N1C[C@@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)O
• InChI: InChI=1S/C17H14N2O5S/c1-23-8-2-3-11-9(6-8)18-16(25-11)19-7-17-5-4-10(24-17)12(15(21)22)13(17)14(19)20/h2-6,10,12-13H,7H2,1H3,(H,21,22)/t10-,12?,13?,17-/m1/s1
• InChIKey: ZTKYSQQEFVALOZ-PTYRAISJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,7R)-3-(5-methoxy-1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: (3aS,6R)-2-(5-methoxybenzo[d]thiazol-2-yl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162216029
• PubChem CID: 16394725

理论计算性质

• Acid pKa: 3.9885876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.040199302
• LogD (pH = 7.4): -1.6853157
• Log P: 1.4802922
• 摩尔折射率: 86.7363 cm^3
• 极化性: 34.78405 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true