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

• ChemBase编号: 200961
• 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)Oc1c(c2oc(=O)c3c(c2cc1)CCC3)C)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H27NO6S/c1-14(2)22(26-33(29,30)17-10-8-15(3)9-11-17)25(28)31-21-13-12-19-18-6-5-7-20(18)24(27)32-23(19)16(21)4/h8-14,22,26H,5-7H2,1-4H3/t22-/m1/s1
• InChIKey: LGKWQNBJJNOKQP-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2R)-3-methyl-2-(4-methylbenzenesulfonamido)butanoate

登记号

• PubChem SID: 164256871
• PubChem CID: 1806061

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: 48.867107 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