3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 409921
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C22H26N2O3/c1-14-20(21-18(23-14)3-2-4-19(21)26)22(27)24-10-9-17(12-24)11-15-5-7-16(13-25)8-6-15/h5-8,17,23,25H,2-4,9-13H2,1H3
• InChIKey: BOPQTYVEQHSBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.9039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2044492
• LogD (pH = 7.4): 2.2044375
• Log P: 2.2044494
• 摩尔折射率: 106.663 cm^3
• 极化性: 39.85842 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.35
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4