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

• ChemBase编号: 476748
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N1CCC1
• Canonical SMILES: O=C(N1CCC1)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-18(15-21(26)23-12-6-13-23)22-19(9-5-10-20(22)25)24(16)14-11-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3
• InChIKey: ALOVRFOFOFOUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azetidin-1-yl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(azetidin-1-yl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-6,7-dihydro-5H-indol-4-one
• 别名: 3-(2-azetidin-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: 16.282072
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7280667
• LogD (pH = 7.4): 2.7280667
• Log P: 2.7280667
• 摩尔折射率: 104.3506 cm^3
• 极化性: 39.295334 Å^3
• 极化表面积: 42.31 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: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.13
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5