(2R)-3-(benzylsulfanyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

• ChemBase编号: 219429
• 分子式: C27H29NO6S
• 平均质量: 495.58726
• 单一同位素质量: 495.17155865
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C27H29NO6S/c1-16-19-11-18-9-10-27(2,3)34-22(18)13-23(19)33-26(32)20(16)12-24(29)28-21(25(30)31)15-35-14-17-7-5-4-6-8-17/h4-8,11,13,21H,9-10,12,14-15H2,1-3H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: SGZOEZUTFWMORF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164275339
• PubChem CID: 16409335

理论计算性质

• Acid pKa: 3.5227466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.17651
• LogD (pH = 7.4): 0.77783936
• Log P: 4.1463065
• 摩尔折射率: 134.2214 cm^3
• 极化性: 52.05994 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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