(3S,4S)-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 438819
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)OC(C)C)c1c(ccs1)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C17H24N2O3S/c1-10(2)21-15-9-19(8-14(15)20)7-13-12(4)22-17(18-13)16-11(3)5-6-23-16/h5-6,10,14-15,20H,7-9H2,1-4H3/t14-,15-/m0/s1
• InChIKey: FFFUSIZCNVLNFK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.790038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8743279
• LogD (pH = 7.4): 2.2750845
• Log P: 2.4372215
• 摩尔折射率: 100.8449 cm^3
• 极化性: 35.632275 Å^3
• 极化表面积: 58.73 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: 2.05
• LOG S: -2.4
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5