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

• ChemBase编号: 403889
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H32FN3O4/c1-19-3-5-20(6-4-19)17-30-13-14-31(18-26(30)34)25(33)10-12-27(11-9-24(32)29-27)16-21-7-8-22(28)23(15-21)35-2/h3-8,15H,9-14,16-18H2,1-2H3,(H,29,32)
• InChIKey: KDJRNQOYSOKEKK-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-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.462137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2309206
• LogD (pH = 7.4): 2.2309203
• Log P: 2.2309206
• 摩尔折射率: 130.4045 cm^3
• 极化性: 49.999268 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7