N-ethyl-N-(1-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 607765
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C2(Nc3ccc(cc3)C)CCCC2)CC(N(C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)C1(CCCC1)Nc1ccc(cc1)C)C(=O)C
• InChI: InChI=1S/C21H31N3O2/c1-4-24(17(3)25)19-11-14-23(15-19)20(26)21(12-5-6-13-21)22-18-9-7-16(2)8-10-18/h7-10,19,22H,4-6,11-15H2,1-3H3
• InChIKey: MARGICCAHUYYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(1-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-(1-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}pyrrolidin-3-yl)acetamide
• 别名: N-ethyl-N-[1-({1-[(4-methylphenyl)amino]cyclopentyl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.113558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.210593
• LogD (pH = 7.4): 2.2112277
• Log P: 2.2112358
• 摩尔折射率: 105.0517 cm^3
• 极化性: 39.97298 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: 3.16
• LOG S: -4.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5