(2S)-1-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 225149
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: c1(c(c(=O)cc(o1)C)O)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1oc(C)cc(=O)c1O
• InChI: InChI=1S/C12H16N2O4/c1-7-5-9(15)11(16)10(18-7)6-14-4-2-3-8(14)12(13)17/h5,8,16H,2-4,6H2,1H3,(H2,13,17)/t8-/m0/s1
• InChIKey: COHPSEABOOBGOI-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164281059
• PubChem CID: 56723713

理论计算性质

• Acid pKa: 9.287319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62321925
• LogD (pH = 7.4): -0.31282648
• Log P: -0.30086836
• 摩尔折射率: 68.0047 cm^3
• 极化性: 25.075054 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 3
• 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