3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 606709
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(nc(on1)CCC(=O)N1[C@H](CN2CCCC2)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCC[C@H]1CN1CCCC1)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c21-17-8-2-1-7-16(17)20-22-18(27-23-20)9-10-19(26)25-13-5-6-15(25)14-24-11-3-4-12-24/h1-2,7-8,15H,3-6,9-14H2/t15-/m0/s1
• InChIKey: YDWVIIUJKNZYBN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 3-(2-fluorophenyl)-5-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5336994
• LogD (pH = 7.4): 1.0780654
• Log P: 2.7901719
• 摩尔折射率: 112.0225 cm^3
• 极化性: 38.77508 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.52
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6