2-[cyclopentyl(methyl)amino]-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 431828
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CC(C1)NC(=O)CN(C1CCCC1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CN(C1CCCC1)C)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H26FN3O2/c1-22(17-7-2-3-8-17)13-18(24)21-16-10-19(25)23(12-16)11-14-5-4-6-15(20)9-14/h4-6,9,16-17H,2-3,7-8,10-13H2,1H3,(H,21,24)
• InChIKey: INSIGGPNEBCFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-[cyclopentyl(methyl)amino]-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.761169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2816195
• LogD (pH = 7.4): 0.4776239
• Log P: 1.5504109
• 摩尔折射率: 94.1346 cm^3
• 极化性: 36.426914 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: 1.54
• LOG S: -3.05
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6