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

• ChemBase编号: 202775
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n12c(C3CN(C(=S)NCC(=O)OCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCOC(=O)CNC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H21N3O3S/c1-2-22-15(21)7-17-16(23)18-8-11-6-12(10-18)13-4-3-5-14(20)19(13)9-11/h3-5,11-12H,2,6-10H2,1H3,(H,17,23)
• InChIKey: BACYTRKVBZRSBO-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}acetate
• IUPAC传统名: ethyl 2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]acetate

登记号

• PubChem SID: 164258685
• PubChem CID: 16400348

理论计算性质

• Acid pKa: 13.991637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.09077377
• LogD (pH = 7.4): 0.09077369
• Log P: 0.090774104
• 摩尔折射率: 93.6608 cm^3
• 极化性: 35.228226 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 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