1-[2-(3-chlorophenyl)ethyl]-4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 751299
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1(c(cnc1C)CNC1CC(=O)N(C1)CCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1cnc(n1C)C
• InChI: InChI=1S/C18H23ClN4O/c1-13-20-10-17(22(13)2)11-21-16-9-18(24)23(12-16)7-6-14-4-3-5-15(19)8-14/h3-5,8,10,16,21H,6-7,9,11-12H2,1-2H3
• InChIKey: KRAAAKCHINCMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(2,3-dimethylimidazol-4-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9742528
• LogD (pH = 7.4): 0.98175395
• Log P: 1.5406933
• 摩尔折射率: 95.7489 cm^3
• 极化性: 37.02182 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.63
• LOG S: -3.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6