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

• ChemBase编号: 364552
• 分子式: C21H20F3N5O2
• 平均质量: 431.4110096
• 单一同位素质量: 431.15690957
• SMILES: n1c(noc1CN(C[C@H]1NC(=O)CC1)Cc1ccncc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C21H20F3N5O2/c22-21(23,24)16-3-1-15(2-4-16)20-27-19(31-28-20)13-29(11-14-7-9-25-10-8-14)12-17-5-6-18(30)26-17/h1-4,7-10,17H,5-6,11-13H2,(H,26,30)/t17-/m0/s1
• InChIKey: UNVNZUGZUWJUDJ-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.675062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0665054
• LogD (pH = 7.4): 2.9040692
• Log P: 2.9378586
• 摩尔折射率: 118.3434 cm^3
• 极化性: 40.38484 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.37
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7