1-[3-(pyridin-2-yl)azetidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 782160
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CC(C1)c1ccccn1)c([nH]2)C
• InChI: InChI=1S/C21H23N3O/c1-13-8-14(2)21-18(9-13)17(15(3)23-21)10-20(25)24-11-16(12-24)19-6-4-5-7-22-19/h4-9,16,23H,10-12H2,1-3H3
• InChIKey: VHSHLPABVFBJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-oxo-2-[3-(2-pyridinyl)-1-azetidinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.149673
• LogD (pH = 7.4): 3.182215
• Log P: 3.1826472
• 摩尔折射率: 100.0206 cm^3
• 极化性: 39.234905 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: 2.78
• LOG S: -2.71
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3