2-{2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 601255
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-21-10-9-15-12-22(13-18(15)21)20(24)11-17-16(7-8-19(17)23)14-5-3-2-4-6-14/h2-6,15,18H,7-13H2,1H3/t15-,18+/m0/s1
• InChIKey: JLXIMKZOMNVWSL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 17.163668
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.75264734
• LogD (pH = 7.4): 1.0085326
• Log P: 1.6902716
• 摩尔折射率: 94.6263 cm^3
• 极化性: 36.562622 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3