(3aR,7aS)-N-(5-fluoropyridin-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 624208
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: N1(C(=O)Nc2cc(F)cnc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Fc1cncc(c1)NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C14H16FN3O/c15-12-5-13(7-16-6-12)17-14(19)18-8-10-3-1-2-4-11(10)9-18/h1-2,5-7,10-11H,3-4,8-9H2,(H,17,19)/t10-,11+
• InChIKey: MBVWRNXLFVQEPN-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-(5-fluoropyridin-3-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-(5-fluoropyridin-3-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-(5-fluoropyridin-3-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.784568
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4489343
• LogD (pH = 7.4): 1.449007
• Log P: 1.4490252
• 摩尔折射率: 72.4512 cm^3
• 极化性: 26.329609 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.84
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1