(3S)-1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 440356
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1c(noc1c1cnc(N2C[C@H](CC2)O)cc1)C1CC1
• Canonical SMILES: O[C@H]1CCN(C1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C14H16N4O2/c19-11-5-6-18(8-11)12-4-3-10(7-15-12)14-16-13(17-20-14)9-1-2-9/h3-4,7,9,11,19H,1-2,5-6,8H2/t11-/m0/s1
• InChIKey: NGSKOUMMAJSNPT-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: (3S)-1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8555149
• LogD (pH = 7.4): 1.9343748
• Log P: 1.9354837
• 摩尔折射率: 85.2434 cm^3
• 极化性: 27.956343 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.74
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3