(2S)-2-({1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase编号: 212942
• 分子式: C30H34N2O7
• 平均质量: 534.60016
• 单一同位素质量: 534.23660144
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H34N2O7/c1-18-22-9-11-25(38-3)19(2)27(22)39-30(37)23(18)10-12-26(33)32-15-13-21(14-16-32)28(34)31-24(29(35)36)17-20-7-5-4-6-8-20/h4-9,11,21,24H,10,12-17H2,1-3H3,(H,31,34)(H,35,36)/t24-/m0/s1
• InChIKey: UDDLQPQKIJUXHP-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-({1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

登记号

• PubChem SID: 164268852
• PubChem CID: 16404763

理论计算性质

• Acid pKa: 3.860617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5924929
• LogD (pH = 7.4): 0.002730942
• Log P: 3.2362778
• 摩尔折射率: 144.4734 cm^3
• 极化性: 55.75187 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