(5Z)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

• ChemBase编号: 214340
• 分子式: C21H19N3O4S2
• 平均质量: 441.52326
• 单一同位素质量: 441.0816981
• SMILES: N1(C(=O)S/C(=C\c2sccc2)/C1=O)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CN1C(=O)S/C(=C\c2cccs2)/C1=O
• InChI: InChI=1S/C21H19N3O4S2/c25-18-5-1-4-16-14-7-13(10-23(16)18)9-22(11-14)19(26)12-24-20(27)17(30-21(24)28)8-15-3-2-6-29-15/h1-6,8,13-14H,7,9-12H2/b17-8-
• InChIKey: AXXQLMJSEOMOIG-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5Z)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

登记号

• PubChem SID: 164270250
• PubChem CID: 16405339

理论计算性质

• Acid pKa: 15.127951
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0179341
• LogD (pH = 7.4): 1.0179341
• Log P: 1.0179341
• 摩尔折射率: 117.9427 cm^3
• 极化性: 43.61665 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds