5-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 764748
• 分子式: C20H26FN3S
• 平均质量: 359.5039432
• 单一同位素质量: 359.18314707
• SMILES: c1(ncc(s1)CN1[C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C20H26FN3S/c1-13-8-14(4-7-19(13)21)15-9-16-5-6-17(10-15)24(16)12-18-11-22-20(25-18)23(2)3/h4,7-8,11,15-17H,5-6,9-10,12H2,1-3H3/t15-,16+,17-
• InChIKey: QYFHKIASVYMTGV-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7372948
• LogD (pH = 7.4): 3.3186305
• Log P: 4.950813
• 摩尔折射率: 102.4197 cm^3
• 极化性: 38.654522 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.45
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4