4-[(3aR,7aS)-4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]benzoic acid

• ChemBase编号: 183519
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)C(C=C(C2)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC1=CC(C)[C@@H]2[C@H](C1)C(=O)N(C2=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H17NO4/c1-9-7-10(2)14-13(8-9)15(19)18(16(14)20)12-5-3-11(4-6-12)17(21)22/h3-7,10,13-14H,8H2,1-2H3,(H,21,22)/t10?,13-,14+/m0/s1
• InChIKey: IUFYUZYEQQSJDA-INPHSSGZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]benzoic acid
• IUPAC传统名: 4-[(3aR,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid

登记号

• PubChem SID: 164239429
• PubChem CID: 16395724

理论计算性质

• Acid pKa: 4.031642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7464534
• LogD (pH = 7.4): -0.91505647
• Log P: 2.2255886
• 摩尔折射率: 80.7079 cm^3
• 极化性: 30.660376 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers & Conformers
• 分类: Derivatives & analogs of Natural Compounds