[(2S)-1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-2-yl]methanol

• ChemBase编号: 834180
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2[C@H](CO)CCC2)cc1
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O2/c20-15-6-3-13(4-7-15)10-17-22-19(26-23-17)14-5-8-18(21-11-14)24-9-1-2-16(24)12-25/h3-8,11,16,25H,1-2,9-10,12H2/t16-/m0/s1
• InChIKey: MPYLWCOBZQVMRO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.096768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5739317
• LogD (pH = 7.4): 3.6478848
• Log P: 3.6489184
• 摩尔折射率: 107.4271 cm^3
• 极化性: 36.093216 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.22
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5