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

• ChemBase编号: 861662
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(CC1)OC)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: COC1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-16-19(13-22(27)24-12-11-18(15-24)28-2)23-20(9-6-10-21(23)26)25(16)14-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-15H2,1-2H3
• InChIKey: FYKALLIYNAOEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-benzyl-3-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 1-benzyl-3-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.452197
• LogD (pH = 7.4): 2.452197
• Log P: 2.452197
• 摩尔折射率: 110.3093 cm^3
• 极化性: 41.90568 Å^3
• 极化表面积: 51.54 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: 0
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5