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

• ChemBase编号: 326823
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)Nc2ccc(N3C(=O)CCC3)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H23N3O2/c23-18-6-3-11-22(18)17-9-7-16(8-10-17)20-19(24)21-12-14-4-1-2-5-15(14)13-21/h1-2,7-10,14-15H,3-6,11-13H2,(H,20,24)/t14-,15+
• InChIKey: IOLXUGSYLKZXTK-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.549361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8527751
• LogD (pH = 7.4): 1.8527747
• Log P: 1.8527751
• 摩尔折射率: 95.2659 cm^3
• 极化性: 35.36801 Å^3
• 极化表面积: 52.65 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: 1.82
• LOG S: -3.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2