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

• ChemBase编号: 723868
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1)c1c(ccs1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C19H27N3O2S/c1-13-6-9-25-18(13)19-20-15(14(2)24-19)10-21-11-16(17(23)12-21)22-7-4-3-5-8-22/h6,9,16-17,23H,3-5,7-8,10-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: IUSQEUYYUWSREC-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5351694
• LogD (pH = 7.4): 1.1404419
• Log P: 2.5798247
• 摩尔折射率: 110.7951 cm^3
• 极化性: 39.40773 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: 2.17
• LOG S: -2.68
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4