(11S)-11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid

• ChemBase编号: 193508
• 分子式: C15H11NO5S2
• 平均质量: 349.38154
• 单一同位素质量: 349.00786446
• SMILES: c12c(C3C([C@](S1)(C(=O)O)C)C(=O)Oc1c3cccc1)sc(=O)[nH]2
• Canonical SMILES: O=C1Oc2ccccc2C2C1[C@](C)(Sc1c2sc(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C15H11NO5S2/c1-15(13(18)19)9-8(10-11(23-15)16-14(20)22-10)6-4-2-3-5-7(6)21-12(9)17/h2-5,8-9H,1H3,(H,16,20)(H,18,19)/t8?,9?,15-/m0/s1
• InChIKey: GKMFAZBTYIJNJF-WDQARJOWSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
• IUPAC传统名: (11S)-11-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid

登记号

• PubChem SID: 164249418
• PubChem CID: 16398120

理论计算性质

• Acid pKa: 3.4066186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16841939
• LogD (pH = 7.4): -1.1536181
• Log P: 2.2496889
• 摩尔折射率: 95.3381 cm^3
• 极化性: 33.23387 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds