2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioylsulfanyl]acetic acid

• ChemBase编号: 190386
• 分子式: C14H16N2O3S2
• 平均质量: 324.41844
• 单一同位素质量: 324.06023438
• SMILES: n12c([C@@H]3CN(C(=S)SCC(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)CSC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H16N2O3S2/c17-12-3-1-2-11-10-4-9(6-16(11)12)5-15(7-10)14(20)21-8-13(18)19/h1-3,9-10H,4-8H2,(H,18,19)
• InChIKey: DFHGBKJKGOWVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylsulfanyl]acetic acid
• IUPAC传统名: [(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylsulfanyl]acetic acid

登记号

• PubChem SID: 164246296
• PubChem CID: 905076

理论计算性质

• Acid pKa: 4.301997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46214604
• LogD (pH = 7.4): -2.2010105
• Log P: 0.7605283
• 摩尔折射率: 88.6366 cm^3
• 极化性: 33.25669 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds