N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}cyclopentanecarboxamide

• ChemBase编号: 484037
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1(C(=O)CC(NC(=O)C2CCCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCC1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN2O2/c18-14-7-3-4-12(8-14)10-20-11-15(9-16(20)21)19-17(22)13-5-1-2-6-13/h3-4,7-8,13,15H,1-2,5-6,9-11H2,(H,19,22)
• InChIKey: QADKQTCNHJNZCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815391
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9731438
• LogD (pH = 7.4): 1.973144
• Log P: 1.973144
• 摩尔折射率: 80.8936 cm^3
• 极化性: 31.228577 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4