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

• ChemBase编号: 511419
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C21H28FN3O3/c1-14-18(23-21(28-14)16-7-6-15(27-2)10-17(16)22)11-24-12-19(20(26)13-24)25-8-4-3-5-9-25/h6-7,10,19-20,26H,3-5,8-9,11-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: SMJSCLDATPZWFV-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8499985
• LogD (pH = 7.4): 0.8251486
• Log P: 2.274286
• 摩尔折射率: 115.5436 cm^3
• 极化性: 41.16617 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: 1.95
• LOG S: -2.7
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 5