5-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 506023
• 分子式: C27H33FN2O4
• 平均质量: 468.5603232
• 单一同位素质量: 468.24243577
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CC(OCc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1CCCC(C1)OCc1ccccc1)F
• InChI: InChI=1S/C27H33FN2O4/c1-33-22-9-10-24(28)21(16-22)17-27(13-11-25(31)29-27)14-12-26(32)30-15-5-8-23(18-30)34-19-20-6-3-2-4-7-20/h2-4,6-7,9-10,16,23H,5,8,11-15,17-19H2,1H3,(H,29,31)
• InChIKey: MHMCTGAXLKEQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[3-(benzyloxy)piperidin-1-yl]-3-oxopropyl}-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-{3-[3-(benzyloxy)-1-piperidinyl]-3-oxopropyl}-5-(2-fluoro-5-methoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.539163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.18922
• LogD (pH = 7.4): 3.1892202
• Log P: 3.1892204
• 摩尔折射率: 127.8868 cm^3
• 极化性: 49.539055 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.86
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8