(1S,9R)-11-{3-[(5E)-4-oxo-5-(phenylmethylidene)-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: 186428
• 分子式: C24H23N3O3S2
• 平均质量: 465.58772
• 单一同位素质量: 465.11808361
• SMILES: N1(C(=S)S/C(=C/c2ccccc2)/C1=O)CCC(=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)CCN1C(=S)S/C(=C/c2ccccc2)/C1=O
• InChI: InChI=1S/C24H23N3O3S2/c28-21(25-13-17-11-18(15-25)19-7-4-8-22(29)27(19)14-17)9-10-26-23(30)20(32-24(26)31)12-16-5-2-1-3-6-16/h1-8,12,17-18H,9-11,13-15H2/b20-12+
• InChIKey: UABYVHZWHIGOCG-UDWIEESQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{3-[(5E)-4-oxo-5-(phenylmethylidene)-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: (1S,9R)-11-{3-[(5E)-4-oxo-5-(phenylmethylidene)-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: 164242338
• PubChem CID: 1801532

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2319343
• LogD (pH = 7.4): 2.231935
• Log P: 2.231935
• 摩尔折射率: 133.7431 cm^3
• 极化性: 50.080383 Å^3
• 极化表面积: 60.93 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

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds