1-[(1-{6-[(1-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 790381
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC(C(C)C)CO)cc1
• Canonical SMILES: OCC(C(C)C)Nc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H32N4O3/c1-15(2)18(14-26)23-19-6-5-17(12-22-19)21(28)24-10-7-16(8-11-24)13-25-9-3-4-20(25)27/h5-6,12,15-16,18,26H,3-4,7-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: YXGUSDFLJGMAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(1-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(1-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-({1-[(6-{[1-(hydroxymethyl)-2-methylpropyl]amino}pyridin-3-yl)carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.097558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5617133
• LogD (pH = 7.4): 0.67441344
• Log P: 0.6760739
• 摩尔折射率: 110.4225 cm^3
• 极化性: 41.418324 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.58
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 7