3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 720910
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H20N2O2/c1-10-7-11(2)17-15(19)14(10)16(20)18-8-12-5-3-4-6-13(12)9-18/h3-4,7,12-13H,5-6,8-9H2,1-2H3,(H,17,19)/t12-,13+
• InChIKey: TWEKJVOVYOGOOM-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.03396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8891794
• LogD (pH = 7.4): 0.889092
• Log P: 0.8891814
• 摩尔折射率: 80.8369 cm^3
• 极化性: 29.705566 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.39
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 1