4-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 380773
• 分子式: C27H32FN3O5
• 平均质量: 497.5584832
• 单一同位素质量: 497.23259936
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C27H32FN3O5/c1-35-21-5-3-4-20(14-21)17-30-12-13-31(18-26(30)34)25(33)9-11-27(10-8-24(32)29-27)16-19-6-7-22(28)23(15-19)36-2/h3-7,14-15H,8-13,16-18H2,1-2H3,(H,29,32)
• InChIKey: NSVDTPCLSXUUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-{3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.447671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5598278
• LogD (pH = 7.4): 1.5598277
• Log P: 1.5598279
• 摩尔折射率: 131.8265 cm^3
• 极化性: 50.77893 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -2.19
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7