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

• ChemBase编号: 351786
• 分子式: C25H28F2N2O3
• 平均质量: 442.4982264
• 单一同位素质量: 442.20679921
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N2CCCC2c2ccc(cc2)F)CCC(=O)N1)F
• InChI: InChI=1S/C25H28F2N2O3/c1-32-20-8-9-21(27)18(15-20)16-25(12-10-23(30)28-25)13-11-24(31)29-14-2-3-22(29)17-4-6-19(26)7-5-17/h4-9,15,22H,2-3,10-14,16H2,1H3,(H,28,30)
• InChIKey: XOEYHEJCMQYUCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.467437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3788974
• LogD (pH = 7.4): 3.3788974
• Log P: 3.378898
• 摩尔折射率: 117.0597 cm^3
• 极化性: 44.856964 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6