5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 723545
• 分子式: C26H29FN4O2S
• 平均质量: 480.5974632
• 单一同位素质量: 480.19952541
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCCC2c2nc3c([nH]2)ccc(c3)F)CCC(=O)N1
• InChI: InChI=1S/C26H29FN4O2S/c1-34-19-7-4-17(5-8-19)16-26(12-10-23(32)30-26)13-11-24(33)31-14-2-3-22(31)25-28-20-9-6-18(27)15-21(20)29-25/h4-9,15,22H,2-3,10-14,16H2,1H3,(H,28,29)(H,30,32)
• InChIKey: JRRIGGOYEBRMKD-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)pyrrolidin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-5-[4-(methylthio)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.466332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4244747
• LogD (pH = 7.4): 3.5320878
• Log P: 3.533698
• 摩尔折射率: 131.4516 cm^3
• 极化性: 51.827694 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 3.05
• LOG S: -5.22
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6