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

• ChemBase编号: 383135
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-15-17(13-20(25)22-11-6-12-22)21-18(9-5-10-19(21)24)23(15)14-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-14H2,1H3
• InChIKey: PCIVSWUQOSNPAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4394054
• LogD (pH = 7.4): 2.4394054
• Log P: 2.4394054
• 摩尔折射率: 99.5956 cm^3
• 极化性: 37.530235 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: 2.67
• LOG S: -3.93
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4