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

• ChemBase编号: 634606
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-15-18(12-21(27)23-13-17(25)14-23)22-19(8-5-9-20(22)26)24(15)11-10-16-6-3-2-4-7-16/h2-4,6-7,17,25H,5,8-14H2,1H3
• InChIKey: PQYVYRCLQIRKBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.743077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0377722
• LogD (pH = 7.4): 2.037772
• Log P: 2.0377722
• 摩尔折射率: 105.4477 cm^3
• 极化性: 39.91595 Å^3
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5