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

• ChemBase编号: 534445
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(CC1)COC)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-17-20(13-23(28)25-12-11-19(14-25)16-29-2)24-21(9-6-10-22(24)27)26(17)15-18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-16H2,1-2H3
• InChIKey: RUFSQAIERSSZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-{2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-benzyl-3-{2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 1-benzyl-3-{2-[3-(methoxymethyl)-1-pyrrolidinyl]-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): 2.5697455
• LogD (pH = 7.4): 2.5697458
• Log P: 2.5697458
• 摩尔折射率: 115.2929 cm^3
• 极化性: 43.746998 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.49
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5