(9R)-11-{3-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 187655
• 分子式: C25H25N3O4S2
• 平均质量: 495.6137
• 单一同位素质量: 495.1286483
• SMILES: N1(C(=S)S/C(=C/c2cc(OC)ccc2)/C1=O)CCC(=O)N1CC2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1cccc(c1)/C=C\1/SC(=S)N(C1=O)CCC(=O)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H25N3O4S2/c1-32-19-5-2-4-16(11-19)12-21-24(31)27(25(33)34-21)9-8-22(29)26-13-17-10-18(15-26)20-6-3-7-23(30)28(20)14-17/h2-7,11-12,17-18H,8-10,13-15H2,1H3/b21-12+
• InChIKey: CSFKLDGUXIUJHW-CIAFOILYSA-N

名称和登记号

名称

• IUPAC标准名: (9R)-11-{3-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (9R)-11-{3-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164243565
• PubChem CID: 16396874

理论计算性质

• LogD (pH = 5.5): 2.0742629
• LogD (pH = 7.4): 2.0742638
• Log P: 2.0742638
• 摩尔折射率: 140.2063 cm^3
• 极化性: 52.60326 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds