2-{4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 616794
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2cc(c(cc2)F)C)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H24FN5O/c1-12-8-13(2-5-17(12)20)14-9-15-3-4-16(10-14)25(15)19(26)18-11-24(7-6-21)23-22-18/h2,5,8,11,14-16H,3-4,6-7,9-10,21H2,1H3/t14-,15+,16-
• InChIKey: HBVNUXCGLZNUIF-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6402629
• LogD (pH = 7.4): 0.18748188
• Log P: 2.359733
• 摩尔折射率: 108.6926 cm^3
• 极化性: 36.71545 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.43
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4