1-[(2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 212808
• 分子式: C25H32N2O7S
• 平均质量: 504.59578
• 单一同位素质量: 504.19302237
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C25H32N2O7S/c1-14-17-5-6-20(33-3)15(2)22(17)34-25(32)18(14)13-21(28)26-19(9-12-35-4)23(29)27-10-7-16(8-11-27)24(30)31/h5-6,16,19H,7-13H2,1-4H3,(H,26,28)(H,30,31)/t19-/m0/s1
• InChIKey: UGHSHNPYOMZPQJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164268718
• PubChem CID: 16404674

理论计算性质

• Acid pKa: 4.13683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4081684
• LogD (pH = 7.4): -1.288621
• Log P: 1.7868112
• 摩尔折射率: 132.3421 cm^3
• 极化性: 51.107735 Å^3
• 极化表面积: 122.24 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