3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 616831
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C19H26N2O2/c1-5-17-13(3)9-16(18(22)20(17)4)19(23)21-10-14-7-6-12(2)8-15(14)11-21/h6,9,14-15H,5,7-8,10-11H2,1-4H3/t14-,15+/m1/s1
• InChIKey: NNXOTBRQCMCYOA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8787397
• LogD (pH = 7.4): 1.8787411
• Log P: 1.8787411
• 摩尔折射率: 94.5396 cm^3
• 极化性: 35.22884 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.95
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2