3-(dimethylamino)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide

• ChemBase编号: 503303
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)CC(NC(=O)c2cc(N(C)C)ccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H22FN3O2/c1-23(2)18-5-3-4-15(10-18)20(26)22-17-11-19(25)24(13-17)12-14-6-8-16(21)9-7-14/h3-10,17H,11-13H2,1-2H3,(H,22,26)
• InChIKey: PMVUZPDBWIWEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• IUPAC传统名: 3-(dimethylamino)-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• 别名: 3-(dimethylamino)-N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.177845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2589555
• LogD (pH = 7.4): 2.2663338
• Log P: 2.2664287
• 摩尔折射率: 99.3915 cm^3
• 极化性: 36.933613 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4