3-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-7-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 715595
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1C(=O)C(c2c1c(ccc2)C)CC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CC1C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C19H22N2O2/c1-12-5-4-8-15-16(19(23)20-18(12)15)9-17(22)21-10-13-6-2-3-7-14(13)11-21/h2-5,8,13-14,16H,6-7,9-11H2,1H3,(H,20,23)/t13-,14+,16?
• InChIKey: XGYDYFDQPKNDDR-MZBDJJRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-7-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-7-methyl-1,3-dihydroindol-2-one
• 别名: 3-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-7-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• Acid pKa: 12.862829
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.092427
• LogD (pH = 7.4): 2.0924256
• Log P: 2.0924273
• 摩尔折射率: 92.0832 cm^3
• 极化性: 34.164165 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.88
• LOG S: -3.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2