3-[2-(azetidin-1-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 546840
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCC1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O2/c1-14-16(12-20(26)23-10-5-11-23)21-18(8-4-9-19(21)25)24(14)13-15-6-2-3-7-17(15)22/h2-3,6-7H,4-5,8-13H2,1H3
• InChIKey: JCKFJTWJOVYUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azetidin-1-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(azetidin-1-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 3-(2-azetidin-1-yl-2-oxoethyl)-1-(2-fluorobenzyl)-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277672
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5821075
• LogD (pH = 7.4): 2.5821075
• Log P: 2.5821075
• 摩尔折射率: 99.812 cm^3
• 极化性: 37.198162 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4