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

• ChemBase编号: 410814
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)CC(NC(=O)C2CCCCCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCCCC1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN2O2/c20-16-9-5-6-14(10-16)12-22-13-17(11-18(22)23)21-19(24)15-7-3-1-2-4-8-15/h5-6,9-10,15,17H,1-4,7-8,11-13H2,(H,21,24)
• InChIKey: STXPLUUIGOCBIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.941496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8622808
• LogD (pH = 7.4): 2.8622813
• Log P: 2.8622813
• 摩尔折射率: 90.0956 cm^3
• 极化性: 34.897648 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: 4.0
• LOG S: -3.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4