11-{[(5Z)-3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 218991
• 分子式: C20H23N3O2S2
• 平均质量: 401.54552
• 单一同位素质量: 401.12316899
• SMILES: N1(C(=S)S/C(=C/N2CC3c4n(c(=O)ccc4)CC(C3)C2)/C1=O)C1CCCC1
• Canonical SMILES: S=C1S/C(=C/N2CC3CC(C2)c2n(C3)c(=O)ccc2)/C(=O)N1C1CCCC1
• InChI: InChI=1S/C20H23N3O2S2/c24-18-7-3-6-16-14-8-13(10-22(16)18)9-21(11-14)12-17-19(25)23(20(26)27-17)15-4-1-2-5-15/h3,6-7,12-15H,1-2,4-5,8-11H2/b17-12+
• InChIKey: ZTSUMHXBMLBMSL-SFQUDFHCSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(5Z)-3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: 11-{[(5Z)-3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164274901
• PubChem CID: 71753318

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.969736
• LogD (pH = 7.4): 2.2119715
• Log P: 2.2161274
• 摩尔折射率: 115.6927 cm^3
• 极化性: 43.298122 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 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