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

• ChemBase编号: 823336
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N(C)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1C[C@@H]([C@H](C1)O)N(C)C)C
• InChI: InChI=1S/C22H27N3O3/c1-14-18(11-25-12-19(24(2)3)20(26)13-25)23-22(28-14)17-9-10-21(27-4)16-8-6-5-7-15(16)17/h5-10,19-20,26H,11-13H2,1-4H3/t19-,20-/m0/s1
• InChIKey: CJAXMXBOJOKJTJ-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91765887
• LogD (pH = 7.4): 0.7173258
• Log P: 2.2706947
• 摩尔折射率: 119.6354 cm^3
• 极化性: 44.22817 Å^3
• 极化表面积: 61.97 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: 2.53
• LOG S: -3.13
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 5