6-fluoro-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 635644
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)F)CC(C1)c1cnccc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CC(C1)c1cccnc1)F
• InChI: InChI=1S/C18H16FN3O2/c19-13-3-4-16-14(6-13)15(7-17(23)21-16)18(24)22-9-12(10-22)11-2-1-5-20-8-11/h1-6,8,12,15H,7,9-10H2,(H,21,23)
• InChIKey: IRGAFNDLGWJIMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[3-(pyridin-3-yl)azetidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72174203
• LogD (pH = 7.4): 0.8051605
• Log P: 0.8063647
• 摩尔折射率: 87.5087 cm^3
• 极化性: 32.553104 Å^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.01