1-[2-(3-chlorophenyl)ethyl]-4-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 533814
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: N1(C(=O)CC(C1)NCc1nc(ccc1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1cccc(n1)C
• InChI: InChI=1S/C19H22ClN3O/c1-14-4-2-7-17(22-14)12-21-18-11-19(24)23(13-18)9-8-15-5-3-6-16(20)10-15/h2-7,10,18,21H,8-9,11-13H2,1H3
• InChIKey: OUYZTHRHZRFNTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(6-methyl-2-pyridinyl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44833127
• LogD (pH = 7.4): 2.0577853
• Log P: 2.387591
• 摩尔折射率: 95.4916 cm^3
• 极化性: 37.542492 Å^3

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.57