(2S,3R)-2-(2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)-3-methylpentanoic acid

• ChemBase编号: 206116
• 分子式: C29H29FN2O7
• 平均质量: 536.5481632
• 单一同位素质量: 536.1958795
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F)C
• InChI: InChI=1S/C29H29FN2O7/c1-5-14(2)25(28(35)36)32-24(34)12-31-23(33)11-20-15(3)19-10-21-22(17-6-8-18(30)9-7-17)13-38-26(21)16(4)27(19)39-29(20)37/h6-10,13-14,25H,5,11-12H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t14-,25+/m1/s1
• InChIKey: LCLNJSDICBTXIZ-PWECECGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-(2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-(2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetamido)-3-methylpentanoic acid

登记号

• PubChem SID: 164262026
• PubChem CID: 1806844

理论计算性质

• Acid pKa: 3.8737924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1243997
• LogD (pH = 7.4): 0.5284294
• Log P: 3.7553654
• 摩尔折射率: 139.3865 cm^3
• 极化性: 55.65 Å^3
• 极化表面积: 134.94 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