(1R,3S,5S)-8-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 423880
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(ncc(s1)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H22N2OS/c1-12-4-2-3-5-17(12)18-19-10-16(22-18)11-20-13-6-7-14(20)9-15(21)8-13/h2-5,10,13-15,21H,6-9,11H2,1H3/t13-,14+,15+
• InChIKey: ITRKOYKIXBKGKW-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.16074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.035001487
• LogD (pH = 7.4): 1.7282149
• Log P: 3.0874577
• 摩尔折射率: 100.3417 cm^3
• 极化性: 35.56527 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.23
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3