6-[1-(4-fluorophenyl)cyclopropanecarbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 647685
• 分子式: C18H17FN2O
• 平均质量: 296.3387832
• 单一同位素质量: 296.13249139
• SMILES: C1(C(=O)N2Cc3c(CC2)nccc3)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C18H17FN2O/c19-15-5-3-14(4-6-15)18(8-9-18)17(22)21-11-7-16-13(12-21)2-1-10-20-16/h1-6,10H,7-9,11-12H2
• InChIKey: SOZDDARMXRMECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-fluorophenyl)cyclopropanecarbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-[1-(4-fluorophenyl)cyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5830624
• LogD (pH = 7.4): 2.6055973
• Log P: 2.605893
• 摩尔折射率: 81.6584 cm^3
• 极化性: 31.311325 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.18
• LOG S: -1.92
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2