(2R)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 206602
• 分子式: C20H23NO6S
• 平均质量: 405.46472
• 单一同位素质量: 405.12460846
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)CSC)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C20H23NO6S/c1-11-7-15(26-9-17(22)21-14(10-28-2)19(23)24)18-12-5-3-4-6-13(12)20(25)27-16(18)8-11/h7-8,14H,3-6,9-10H2,1-2H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: JBNBVVQCBYPKEL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164262512
• PubChem CID: 1776098

理论计算性质

• Acid pKa: 3.156451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3183993
• LogD (pH = 7.4): -0.8163036
• Log P: 2.6364918
• 摩尔折射率: 104.8512 cm^3
• 极化性: 40.678593 Å^3
• 极化表面积: 101.93 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