ethyl 2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-3-phenylpropanoate

• ChemBase编号: 201460
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: n12c(C3CN(C(=S)NC(C(=O)OCC)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)C(NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O3S/c1-2-29-22(28)19(12-16-7-4-3-5-8-16)24-23(30)25-13-17-11-18(15-25)20-9-6-10-21(27)26(20)14-17/h3-10,17-19H,2,11-15H2,1H3,(H,24,30)
• InChIKey: RHXCZTGKYSMARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}-3-phenylpropanoate
• IUPAC传统名: ethyl 2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]-3-phenylpropanoate

登记号

• PubChem SID: 164257370
• PubChem CID: 16399853

理论计算性质

• Acid pKa: 13.893151
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3158643
• LogD (pH = 7.4): 2.3158643
• Log P: 2.3158648
• 摩尔折射率: 122.7737 cm^3
• 极化性: 46.647617 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 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