5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-oxo-3-(pyrrolidin-1-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 371283
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)N2CCCC2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCCC2)CCC(=O)N1
• InChI: InChI=1S/C19H25FN2O3/c1-25-16-12-14(4-5-15(16)20)13-19(8-6-17(23)21-19)9-7-18(24)22-10-2-3-11-22/h4-5,12H,2-3,6-11,13H2,1H3,(H,21,23)
• InChIKey: MIUACBCRSCVRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-oxo-3-(pyrrolidin-1-yl)propyl]pyrrolidin-2-one
• IUPAC传统名: 5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-oxo-3-(pyrrolidin-1-yl)propyl]pyrrolidin-2-one
• 别名: 5-(4-fluoro-3-methoxybenzyl)-5-[3-oxo-3-(1-pyrrolidinyl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.559396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4519554
• LogD (pH = 7.4): 1.4519554
• Log P: 1.4519557
• 摩尔折射率: 92.5605 cm^3
• 极化性: 35.604992 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: 1.29
• LOG S: -2.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5