4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-7-fluoro-2-methylquinoline

• ChemBase编号: 507716
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C19H19FN2O/c1-12-8-17(16-7-6-15(20)9-18(16)21-12)19(23)22-10-13-4-2-3-5-14(13)11-22/h2-3,6-9,13-14H,4-5,10-11H2,1H3/t13-,14+
• InChIKey: LEZKMIMCYYAGRQ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-7-fluoro-2-methylquinoline
• IUPAC传统名: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-7-fluoro-2-methylquinoline
• 别名: 7-fluoro-4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-2-methylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9010496
• LogD (pH = 7.4): 2.9021835
• Log P: 2.9021978
• 摩尔折射率: 88.6596 cm^3
• 极化性: 34.223053 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.88
• LOG S: -3.92
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1