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

• ChemBase编号: 631518
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: N1(C(=O)CC(C1)NCc1c(nc[nH]1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NCc1[nH]cnc1C
• InChI: InChI=1S/C17H21ClN4O/c1-12-16(21-11-20-12)9-19-15-8-17(23)22(10-15)6-5-13-3-2-4-14(18)7-13/h2-4,7,11,15,19H,5-6,8-10H2,1H3,(H,20,21)
• InChIKey: LFTSGSLFJADNKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.060383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1192948
• LogD (pH = 7.4): 0.78151673
• Log P: 1.3253226
• 摩尔折射率: 91.003 cm^3
• 极化性: 35.26464 Å^3

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.77