(3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 607329
• 分子式: C20H24FN3O4
• 平均质量: 389.4206632
• 单一同位素质量: 389.17508448
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCCCC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H24FN3O4/c21-14-5-4-6-15(9-14)27-13-19-22-16(12-28-19)20(26)24-10-17(18(25)11-24)23-7-2-1-3-8-23/h4-6,9,12,17-18,25H,1-3,7-8,10-11,13H2/t17-,18-/m0/s1
• InChIKey: JQDQRUCYDWURDQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7827411
• LogD (pH = 7.4): 0.9513618
• Log P: 1.508568
• 摩尔折射率: 99.7112 cm^3
• 极化性: 38.281925 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -3.08
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5