(3aR,7aS)-4,6-dimethyl-2-(pyridin-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase编号: 181552
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)C(C=C(C2)C)C)c1cnccc1
• Canonical SMILES: CC1=CC(C)[C@@H]2[C@H](C1)C(=O)N(C2=O)c1cccnc1
• InChI: InChI=1S/C15H16N2O2/c1-9-6-10(2)13-12(7-9)14(18)17(15(13)19)11-4-3-5-16-8-11/h3-6,8,10,12-13H,7H2,1-2H3/t10?,12-,13+/m0/s1
• InChIKey: PKDBWPWERJPOCF-HEVMSJOKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-4,6-dimethyl-2-(pyridin-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC传统名: (3aR,7aS)-4,6-dimethyl-2-(pyridin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

登记号

• PubChem SID: 164237462
• PubChem CID: 16395230

理论计算性质

• Acid pKa: 16.358011
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3368347
• LogD (pH = 7.4): 1.35016
• Log P: 1.3503332
• 摩尔折射率: 71.2948 cm^3
• 极化性: 27.413265 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 1
• 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: Rare Derivatives of Natural Compounds