(5S)-5-[({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 858566
• 分子式: C22H22F2N4O2
• 平均质量: 412.4324864
• 单一同位素质量: 412.1710824
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)c1c(ccc(c1)F)F
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nc(oc1C)c1cc(F)ccc1F)Cc1ccccn1
• InChI: InChI=1S/C22H22F2N4O2/c1-14-20(27-22(30-14)18-10-15(23)5-7-19(18)24)13-28(11-16-4-2-3-9-25-16)12-17-6-8-21(29)26-17/h2-5,7,9-10,17H,6,8,11-13H2,1H3,(H,26,29)/t17-/m0/s1
• InChIKey: VRDIRVMWVHVJAN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-pyridinylmethyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.433484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9227619
• LogD (pH = 7.4): 2.3357449
• Log P: 2.3446467
• 摩尔折射率: 117.3646 cm^3
• 极化性: 41.307037 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.22
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7