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

• ChemBase编号: 574269
• 分子式: C22H22F3N5O2
• 平均质量: 445.4375896
• 单一同位素质量: 445.17255963
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C22H22F3N5O2/c23-22(24,25)16-5-3-4-15(10-16)11-19-28-21(32-29-19)14-30(12-17-6-1-2-9-26-17)13-18-7-8-20(31)27-18/h1-6,9-10,18H,7-8,11-14H2,(H,27,31)/t18-/m0/s1
• InChIKey: WOXDKNISBGQXCM-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9502683
• LogD (pH = 7.4): 3.0581825
• Log P: 3.059747
• 摩尔折射率: 111.7564 cm^3
• 极化性: 41.49226 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8