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

• ChemBase编号: 604895
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)OC(C)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1C[C@@H]([C@H](C1)O)OC(C)C)C
• InChI: InChI=1S/C21H30N2O4/c1-12(2)26-20-11-23(10-18(20)24)9-17-15(5)27-21(22-17)16-7-8-19(25-6)14(4)13(16)3/h7-8,12,18,20,24H,9-11H2,1-6H3/t18-,20-/m0/s1
• InChIKey: XTMLWXLJKFFTOI-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2142171
• LogD (pH = 7.4): 2.7604976
• Log P: 3.0158236
• 摩尔折射率: 115.4594 cm^3
• 极化性: 41.23178 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.54
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6