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

• ChemBase编号: 590737
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c19-18(20,21)13-4-1-3-12(9-13)10-16-23-22-15(27-16)6-7-17(26)24-8-2-5-14(24)11-25/h1,3-4,9,14,25H,2,5-8,10-11H2/t14-/m0/s1
• InChIKey: XEHQDGPOEQJVPS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: [(2S)-1-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• 摩尔折射率: 92.573 cm^3
• 极化性: 33.87093 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.094483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.153738
• LogD (pH = 7.4): 1.1537381
• Log P: 1.1537381

Provided by Chembridge

• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -4.79