2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 500052
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H18FN3O/c1-12-16(15-5-2-6-17(20)19(15)22-12)8-18(24)23-10-14(11-23)13-4-3-7-21-9-13/h2-7,9,14,22H,8,10-11H2,1H3
• InChIKey: QEOVLKHAHVBNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-oxo-2-[3-(3-pyridinyl)-1-azetidinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8916961
• LogD (pH = 7.4): 1.9751147
• Log P: 1.9763187
• 摩尔折射率: 90.6847 cm^3
• 极化性: 35.324528 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.89
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3