2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 342582
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: c1(C(C(=O)NCCN2C(=O)CCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCN1CCCC1=O)C
• InChI: InChI=1S/C16H22FN3O2/c1-19(2)15(12-5-3-6-13(17)11-12)16(22)18-8-10-20-9-4-7-14(20)21/h3,5-6,11,15H,4,7-10H2,1-2H3,(H,18,22)
• InChIKey: VADHZINQUHSEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.667894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7820868
• LogD (pH = 7.4): 0.5159769
• Log P: 0.63655937
• 摩尔折射率: 82.5515 cm^3
• 极化性: 31.640484 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6