2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid

• ChemBase编号: 119059
• 分子式: C9H13NO5
• 平均质量: 215.20322
• 单一同位素质量: 215.07937252
• SMILES: [N+](=O)(C[C@@H]1[C@H](C(=O)C[C@H]1C)CC(=O)O)[O-]
• Canonical SMILES: [O-][N+](=O)C[C@H]1[C@H](C)CC(=O)[C@@H]1CC(=O)O
• InChI: InChI=1S/C9H13NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1
• InChIKey: YPCIKCQPODDZAT-QYNIQEEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
• IUPAC传统名: [(1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
• 别名: 2-((1R,2S,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl)acetic acid

登记号

• PubChem SID: 162107275
• PubChem CID: 11864092

理论计算性质

• Acid pKa: 3.8565655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1839018
• LogD (pH = 7.4): -2.8231921
• Log P: 0.46436378
• 摩尔折射率: 49.7625 cm^3
• 极化性: 19.275082 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 4
• 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