(2R)-2-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 216572
• 分子式: C23H29NO7S
• 平均质量: 463.54386
• 单一同位素质量: 463.16647327
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CSC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H29NO7S/c1-5-6-13-9-19(26)30-21-14-7-8-23(2,3)31-16(14)10-17(20(13)21)29-11-18(25)24-15(12-32-4)22(27)28/h9-10,15H,5-8,11-12H2,1-4H3,(H,24,25)(H,27,28)/t15-/m0/s1
• InChIKey: DBRQRYIPQWOCIF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-[2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164272482
• PubChem CID: 16406859

理论计算性质

• Acid pKa: 2.99203
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7453488
• LogD (pH = 7.4): -0.26034904
• Log P: 3.2151833
• 摩尔折射率: 120.6859 cm^3
• 极化性: 46.88581 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds