(3aR,7aS)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 429268
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)Nc2c(N3C(=O)OCC3)cccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C18H21N3O3/c22-17(20-11-13-5-1-2-6-14(13)12-20)19-15-7-3-4-8-16(15)21-9-10-24-18(21)23/h1-4,7-8,13-14H,5-6,9-12H2,(H,19,22)/t13-,14+
• InChIKey: LETKPYPMJHLTNY-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.150561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0735383
• LogD (pH = 7.4): 2.073531
• Log P: 2.0735383
• 摩尔折射率: 92.0252 cm^3
• 极化性: 34.237106 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2