1-cyclopentyl-4-{[methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 445945
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CC(C1)CN(Cc1cnc(nc1)c1cc(ccc1)C)C)C1CCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)c1cccc(c1)C)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C23H30N4O/c1-17-6-5-7-20(10-17)23-24-12-19(13-25-23)15-26(2)14-18-11-22(28)27(16-18)21-8-3-4-9-21/h5-7,10,12-13,18,21H,3-4,8-9,11,14-16H2,1-2H3
• InChIKey: GXDGCZCONFLFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[methyl({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(methyl{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52953243
• LogD (pH = 7.4): 2.3198788
• Log P: 3.3126922
• 摩尔折射率: 123.3253 cm^3
• 极化性: 43.96862 Å^3
• 极化表面积: 49.33 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: 2.07
• LOG S: -3.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6