(3S,4S)-1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 778022
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)c1c(Cl)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-13-16(21-19(26-13)14-4-2-3-5-15(14)20)10-22-11-17(18(24)12-22)23-6-8-25-9-7-23/h2-5,17-18,24H,6-12H2,1H3/t17-,18-/m0/s1
• InChIKey: AEHQLXZNQMJSFJ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24256231
• LogD (pH = 7.4): 1.4258581
• Log P: 1.8244333
• 摩尔折射率: 110.6013 cm^3
• 极化性: 39.723785 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.49
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 4