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

• ChemBase编号: 437091
• 分子式: C27H30F2N4O3
• 平均质量: 496.5489064
• 单一同位素质量: 496.22859728
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N2CCCCC2c2nc3c([nH]2)ccc(c3)F)CCC(=O)N1)F
• InChI: InChI=1S/C27H30F2N4O3/c1-36-19-6-7-20(29)17(14-19)16-27(11-9-24(34)32-27)12-10-25(35)33-13-3-2-4-23(33)26-30-21-8-5-18(28)15-22(21)31-26/h5-8,14-15,23H,2-4,9-13,16H2,1H3,(H,30,31)(H,32,34)
• InChIKey: FRMRPYSVPIVLQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.46329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.225853
• LogD (pH = 7.4): 3.3334696
• Log P: 3.3350804
• 摩尔折射率: 129.9733 cm^3
• 极化性: 50.997055 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.03
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6