2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(2-phenylacetamido)phenyl]acetamide

• ChemBase编号: 677051
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(CC(CC1)N(C)C)CC(=O)Nc1cc(NC(=O)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)Cc1ccccc1)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C22H28N4O2/c1-25(2)20-11-12-26(15-20)16-22(28)24-19-10-6-9-18(14-19)23-21(27)13-17-7-4-3-5-8-17/h3-10,14,20H,11-13,15-16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: UHPAPMOOKUBGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(2-phenylacetamido)phenyl]acetamide
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(2-phenylacetamido)phenyl]acetamide
• 别名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-{3-[(phenylacetyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.1187105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1407416
• LogD (pH = 7.4): 0.37482
• Log P: 2.1413512
• 摩尔折射率: 114.5206 cm^3
• 极化性: 43.05754 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.83
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7