(2S,4S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(pyridin-2-ylsulfanyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 348000
• 分子式: C22H22F3N5O2S
• 平均质量: 477.5025896
• 单一同位素质量: 477.14463063
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@@H](C1)Sc1ncccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1ccccn1)NCc1nonc1C
• InChI: InChI=1S/C22H22F3N5O2S/c1-14-18(29-32-28-14)11-27-21(31)19-10-17(33-20-7-2-3-8-26-20)13-30(19)12-15-5-4-6-16(9-15)22(23,24)25/h2-9,17,19H,10-13H2,1H3,(H,27,31)/t17-,19-/m0/s1
• InChIKey: VSZXDRYHPLPOIH-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(pyridin-2-ylsulfanyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(pyridin-2-ylsulfanyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(2-pyridinylthio)-1-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.600744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.174021
• LogD (pH = 7.4): 2.8720102
• Log P: 2.8947399
• 摩尔折射率: 119.9222 cm^3
• 极化性: 44.56194 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: 3.44
• LOG S: -4.31
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7