(2R)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 207119
• 分子式: C23H27NO6S
• 平均质量: 445.52858
• 单一同位素质量: 445.15590859
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6S/c1-11-13-7-15-16(23(3,4)5)9-29-19(15)12(2)20(13)30-22(28)14(11)8-18(25)24-17(10-31-6)21(26)27/h7,9,17H,8,10H2,1-6H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: JSOUYHCHMXHZSY-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263029
• PubChem CID: 1778107

理论计算性质

• Acid pKa: 3.3981233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6299047
• LogD (pH = 7.4): 0.3158848
• Log P: 3.7192748
• 摩尔折射率: 118.677 cm^3
• 极化性: 46.814735 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds