methyl 4-{1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl}butanoate

• ChemBase编号: 119384
• 分子式: C28H30N2O6S2
• 平均质量: 554.6776
• 单一同位素质量: 554.15452869
• SMILES: C12(C3(C(C(C(C1=O)SC2)CCCC(=O)OC)SCC3NC(=O)c1ccccc1)O)NC(=O)c1ccccc1
• Canonical SMILES: COC(=O)CCCC1C2SCC(C2=O)(C2(C1SCC2NC(=O)c1ccccc1)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C28H30N2O6S2/c1-36-21(31)14-8-13-19-22-23(32)27(16-38-22,30-26(34)18-11-6-3-7-12-18)28(35)20(15-37-24(19)28)29-25(33)17-9-4-2-5-10-17/h2-7,9-12,19-20,22,24,35H,8,13-16H2,1H3,(H,29,33)(H,30,34)
• InChIKey: KRLFWXIDUTYSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.0^2,^6]undecan-7-yl}butanoate
• IUPAC传统名: methyl 4-{1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.0^2,^6]undecan-7-yl}butanoate
• 别名: methyl 4-(3,4-bis(benzamido)-3a-hydroxy-9-oxooctahydro-4,7-methanothieno[2,3-d]thiepin-8-yl)butanoate

登记号

• PubChem SID: 162107557
• PubChem CID: 3860586

理论计算性质

• Acid pKa: 12.779717
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6888604
• LogD (pH = 7.4): 2.6888602
• Log P: 2.688862
• 摩尔折射率: 145.9777 cm^3
• 极化性: 56.82289 Å^3
• 极化表面积: 121.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds