ethyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-1,3-thiazole-4-carboxylate

• ChemBase编号: 226432
• 分子式: C20H20N4O5S
• 平均质量: 428.4616
• 单一同位素质量: 428.11544076
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C20H20N4O5S/c1-2-29-19(28)13-11-30-20(21-13)22-16(25)10-24-14-7-4-3-6-12(14)17(26)23-9-5-8-15(23)18(24)27/h3-4,6-7,11,15H,2,5,8-10H2,1H3,(H,21,22,25)/t15-/m0/s1
• InChIKey: DQNJWKHMAOLXIS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamido}-1,3-thiazole-4-carboxylate

登记号

• PubChem SID: 164282342
• PubChem CID: 71692374

理论计算性质

• Acid pKa: 10.534645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4935567
• LogD (pH = 7.4): 1.4932575
• Log P: 1.4935607
• 摩尔折射率: 109.0814 cm^3
• 极化性: 40.820114 Å^3
• 极化表面积: 108.91 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