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

• ChemBase编号: 504658
• 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)Cc1ccc(F)cc1
• Canonical SMILES: OC1CN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-13-17(9-20(27)23-11-16(25)12-23)21-18(3-2-4-19(21)26)24(13)10-14-5-7-15(22)8-6-14/h5-8,16,25H,2-4,9-12H2,1H3
• InChIKey: WNPGYDJTCFSPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-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-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 1-(4-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: 14.742952
• 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: 37.843372 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