(3aR,7aS)-N-(3-fluoro-4-methylphenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 509406
• 分子式: C16H19FN2O
• 平均质量: 274.3332632
• 单一同位素质量: 274.14814146
• SMILES: N1(C(=O)Nc2cc(c(cc2)C)F)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H19FN2O/c1-11-6-7-14(8-15(11)17)18-16(20)19-9-12-4-2-3-5-13(12)10-19/h2-3,6-8,12-13H,4-5,9-10H2,1H3,(H,18,20)/t12-,13+
• InChIKey: IRGNXSXSVBDIND-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-(3-fluoro-4-methylphenyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.252844
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.180119
• LogD (pH = 7.4): 3.1801183
• Log P: 3.180119
• 摩尔折射率: 79.6493 cm^3
• 极化性: 28.960606 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.17
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1