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

• ChemBase编号: 661922
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(C1)O)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: OC1CN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O3/c1-13-16(9-20(27)23-11-15(25)12-23)21-18(7-4-8-19(21)26)24(13)10-14-5-2-3-6-17(14)22/h2-3,5-6,15,25H,4,7-12H2,1H3
• InChIKey: ZXWRHALEHRLSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7429495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8918128
• LogD (pH = 7.4): 1.8918128
• Log P: 1.8918128
• 摩尔折射率: 100.9091 cm^3
• 极化性: 37.845066 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4