N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 508256
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: C1(C(=O)NC2CC(=O)N(C2)Cc2ccc(F)cc2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O3/c1-28-19-8-4-16(5-9-19)22(10-11-22)21(27)24-18-12-20(26)25(14-18)13-15-2-6-17(23)7-3-15/h2-9,18H,10-14H2,1H3,(H,24,27)
• InChIKey: XEFDTSPMJSUBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-1-(4-methoxyphenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.575276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6161537
• LogD (pH = 7.4): 2.6161537
• Log P: 2.6161537
• 摩尔折射率: 102.7508 cm^3
• 极化性: 39.642876 Å^3
• 极化表面积: 58.64 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: 1.83
• LOG S: -3.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6