(2S)-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanoic acid

• ChemBase编号: 119424
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)O)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H23N3O4S/c1-25-6-5-13(16(22)23)18-17(24)19-8-11-7-12(10-19)14-3-2-4-15(21)20(14)9-11/h2-4,11-13H,5-10H2,1H3,(H,18,24)(H,22,23)/t11?,12?,13-/m0/s1
• InChIKey: OQKPFTGTVANENL-BPCQOVAHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanoic acid
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanoic acid
• 别名: (S)-4-(methylthio)-2-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)butanoic acid

登记号

• PubChem SID: 162107584
• PubChem CID: 6568735

理论计算性质

• Acid pKa: 3.975227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6148957
• LogD (pH = 7.4): -3.2547174
• Log P: -0.08160487
• 摩尔折射率: 97.7348 cm^3
• 极化性: 36.57496 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true