5-[(2-fluoro-5-methoxyphenyl)methyl]-5-{3-[3-(morpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 609708
• 分子式: C25H34FN3O5
• 平均质量: 475.5529632
• 单一同位素质量: 475.24824942
• SMILES: C(=O)(C1CN(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N2CCCC(C2)C(=O)N2CCOCC2)CCC(=O)N1)F
• InChI: InChI=1S/C25H34FN3O5/c1-33-20-4-5-21(26)19(15-20)16-25(8-6-22(30)27-25)9-7-23(31)29-10-2-3-18(17-29)24(32)28-11-13-34-14-12-28/h4-5,15,18H,2-3,6-14,16-17H2,1H3,(H,27,30)
• InChIKey: HCVYSJGWQIKGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-{3-[3-(morpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-{3-[3-(morpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(2-fluoro-5-methoxybenzyl)-5-{3-[3-(4-morpholinylcarbonyl)-1-piperidinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.430967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6970846
• LogD (pH = 7.4): 0.697085
• Log P: 0.69708544
• 摩尔折射率: 123.9375 cm^3
• 极化性: 47.87908 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.33
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6