methyl (2S)-2-(3,4-diacetyl-2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbutanoate

• ChemBase编号: 198554
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: n1(c(c(c(c1C)C(=O)C)C(=O)C)C)[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@@H](n1c(C)c(c(c1C)C(=O)C)C(=O)C)C(C)C
• InChI: InChI=1S/C16H23NO4/c1-8(2)15(16(20)21-7)17-9(3)13(11(5)18)14(10(17)4)12(6)19/h8,15H,1-7H3/t15-/m0/s1
• InChIKey: FRJKDLXGRNLKRM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(3,4-diacetyl-2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-3-methylbutanoate

登记号

• PubChem SID: 164254464
• PubChem CID: 907763

理论计算性质

• Acid pKa: 15.3894005
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8713605
• LogD (pH = 7.4): 1.8713605
• Log P: 1.8713605
• 摩尔折射率: 81.1617 cm^3
• 极化性: 30.879251 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6
• 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