7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

• ChemBase编号: 199356
• 分子式: C25H27NO6S
• 平均质量: 469.54998
• 单一同位素质量: 469.15590859
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c3c(c(=O)oc2cc(c1)C)CCC3)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H27NO6S/c1-14(2)23(26-33(29,30)17-10-8-15(3)9-11-17)25(28)32-21-13-16(4)12-20-22(21)18-6-5-7-19(18)24(27)31-20/h8-14,23,26H,5-7H2,1-4H3/t23-/m0/s1
• InChIKey: MKWJDKHJBOMBKU-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC传统名: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

登记号

• PubChem SID: 164255266
• PubChem CID: 1755132

理论计算性质

• Acid pKa: 10.360709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.053787
• LogD (pH = 7.4): 5.0533714
• Log P: 5.0537925
• 摩尔折射率: 124.2443 cm^3
• 极化性: 48.867176 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6
• 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