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

• ChemBase编号: 864463
• 分子式: C20H19F3N4O3
• 平均质量: 420.3850696
• 单一同位素质量: 420.14092515
• SMILES: n1c(noc1c1cnc(N2C[C@H]([C@@H](C2)CO)CO)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O3/c21-20(22,23)16-3-1-2-12(6-16)18-25-19(30-26-18)13-4-5-17(24-7-13)27-8-14(10-28)15(9-27)11-29/h1-7,14-15,28-29H,8-11H2/t14-,15-/m0/s1
• InChIKey: KTZSFAZKVTVCFZ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0052032
• LogD (pH = 7.4): 3.0868561
• Log P: 3.0880084
• 摩尔折射率: 125.8897 cm^3
• 极化性: 38.902176 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.6
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6