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

• ChemBase编号: 197611
• 分子式: C26H29NO6S
• 平均质量: 483.57656
• 单一同位素质量: 483.17155865
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)CCC3)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H29NO6S/c1-5-16(3)23(27-34(30,31)18-11-9-15(2)10-12-18)26(29)32-22-14-13-20-19-7-6-8-21(19)25(28)33-24(20)17(22)4/h9-14,16,23,27H,5-8H2,1-4H3/t16-,23-/m0/s1
• InChIKey: KNZVLUOZEKTOIU-HJPURHCSSA-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 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164253521
• PubChem CID: 1751392

理论计算性质

• Acid pKa: 10.360676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.498356
• LogD (pH = 7.4): 5.49794
• Log P: 5.498361
• 摩尔折射率: 128.8453 cm^3
• 极化性: 50.703766 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds