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

• ChemBase编号: 693140
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)OC(C)C)c1c(C)cccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C19H26N2O3/c1-12(2)23-18-11-21(10-17(18)22)9-16-14(4)24-19(20-16)15-8-6-5-7-13(15)3/h5-8,12,17-18,22H,9-11H2,1-4H3/t17-,18-/m0/s1
• InChIKey: HGOHELWRZAIBNI-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-methyl-2-(2-methylphenyl)-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-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.79004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85660917
• LogD (pH = 7.4): 2.4038906
• Log P: 2.6600735
• 摩尔折射率: 103.955 cm^3
• 极化性: 36.94952 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: 2.45
• LOG S: -2.69
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5