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

• ChemBase编号: 710330
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: N1(C(=O)CC(C1)NCc1n(c(nc1)C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCc1cnc(n1C)C
• InChI: InChI=1S/C17H21FN4O/c1-12-19-8-16(21(12)2)9-20-15-7-17(23)22(11-15)10-13-4-3-5-14(18)6-13/h3-6,8,15,20H,7,9-11H2,1-2H3
• InChIKey: OWPAYNOGIXPKFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7237309
• LogD (pH = 7.4): 0.23209912
• Log P: 0.7906893
• 摩尔折射率: 86.4055 cm^3
• 极化性: 32.981792 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5