4-{[(6-methylpyridin-2-yl)methyl]amino}-1-(2-phenylethyl)pyrrolidin-2-one

• ChemBase编号: 468705
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)CC(C1)NCc1nc(ccc1)C)CCc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CNC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-15-6-5-9-17(21-15)13-20-18-12-19(23)22(14-18)11-10-16-7-3-2-4-8-16/h2-9,18,20H,10-14H2,1H3
• InChIKey: RTHFGFJVJCAKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(6-methylpyridin-2-yl)methyl]amino}-1-(2-phenylethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(6-methylpyridin-2-yl)methyl]amino}-1-(2-phenylethyl)pyrrolidin-2-one
• 别名: 4-{[(6-methyl-2-pyridinyl)methyl]amino}-1-(2-phenylethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1557134
• LogD (pH = 7.4): 1.4537405
• Log P: 1.7835463
• 摩尔折射率: 90.6868 cm^3
• 极化性: 35.695385 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6