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

• ChemBase编号: 486512
• 分子式: C26H28F2N4O3
• 平均质量: 482.5223264
• 单一同位素质量: 482.21294722
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCC2(NC(=O)CC2)Cc2c(cc(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCCC2c2nc3c([nH]2)ccc(c3)F)CCC(=O)N1
• InChI: InChI=1S/C26H28F2N4O3/c1-35-18-6-4-16(19(28)14-18)15-26(10-8-23(33)31-26)11-9-24(34)32-12-2-3-22(32)25-29-20-7-5-17(27)13-21(20)30-25/h4-7,13-14,22H,2-3,8-12,15H2,1H3,(H,29,30)(H,31,33)
• InChIKey: KFHYPGNGQVUOCJ-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-[(2-fluoro-4-methoxyphenyl)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-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-{3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-5-(2-fluoro-4-methoxybenzyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.462814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7812884
• LogD (pH = 7.4): 2.888901
• Log P: 2.8905118
• 摩尔折射率: 125.3723 cm^3
• 极化性: 49.162914 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: 2.69
• LOG S: -4.56
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6