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

• ChemBase编号: 425638
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N3O2/c1-16-20(13-25-14-21(22(27)15-25)26-10-4-5-11-26)24-23(28-16)19-9-8-17-6-2-3-7-18(17)12-19/h2-3,6-9,12,21-22,27H,4-5,10-11,13-15H2,1H3/t21-,22-/m0/s1
• InChIKey: ACJSONVLKHXNRG-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36930507
• LogD (pH = 7.4): 1.2556231
• Log P: 2.8341634
• 摩尔折射率: 120.7132 cm^3
• 极化性: 44.685596 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.31
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4