(3S,4S)-4-(dimethylamino)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol

• ChemBase编号: 529896
• 分子式: C20H20F3N5O2
• 平均质量: 419.4003096
• 单一同位素质量: 419.15690957
• SMILES: n1c(noc1c1cnc(N2C[C@@H]([C@H](C2)O)N(C)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H20F3N5O2/c1-27(2)15-10-28(11-16(15)29)17-7-6-13(9-24-17)19-25-18(26-30-19)12-4-3-5-14(8-12)20(21,22)23/h3-9,15-16,29H,10-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: GREAPTIRAPNZAB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.169209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9942324
• LogD (pH = 7.4): 2.778241
• Log P: 3.9304724
• 摩尔折射率: 127.4285 cm^3
• 极化性: 39.74985 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.79
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5