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

• ChemBase编号: 195768
• 分子式: C26H32N4O5S
• 平均质量: 512.62108
• 单一同位素质量: 512.20934114
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(C(=O)OCC)cc4)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)C(=O)OCC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H32N4O5S/c1-3-35-25(33)18-7-9-20(10-8-18)27-24(32)21(11-12-36-2)28-26(34)29-14-17-13-19(16-29)22-5-4-6-23(31)30(22)15-17/h4-10,17,19,21H,3,11-16H2,1-2H3,(H,27,32)(H,28,34)/t17-,19+,21+/m1/s1
• InChIKey: MKRHQGOTJVOMNR-LMNJBCLMSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2S)-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanamido]benzoate
• IUPAC传统名: ethyl 4-[(2S)-4-(methylsulfanyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanamido]benzoate

登记号

• PubChem SID: 164251678
• PubChem CID: 1799335

理论计算性质

• Acid pKa: 12.668903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7129816
• LogD (pH = 7.4): 1.7129797
• Log P: 1.7129819
• 摩尔折射率: 142.786 cm^3
• 极化性: 53.08106 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-AA isomer
• 分类: Derivatives & analogs of Natural Compounds