2-(3-fluoro-4-hydroxyphenyl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 689240
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H27FN2O3/c21-18-9-14(2-4-19(18)24)10-20(25)23-12-15-1-3-17(23)13-22(11-15)16-5-7-26-8-6-16/h2,4,9,15-17,24H,1,3,5-8,10-13H2/t15-,17+/m0/s1
• InChIKey: RNLZZXMDFFENDG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-fluoro-4-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.333742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8146967
• LogD (pH = 7.4): -0.3570083
• Log P: 0.4215846
• 摩尔折射率: 97.5255 cm^3
• 极化性: 37.640053 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3