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

• ChemBase编号: 742597
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C21H24FN3O2/c22-19-9-15(5-7-20(19)26)10-21(27)25-12-16-4-6-18(25)14-24(11-16)13-17-3-1-2-8-23-17/h1-3,5,7-9,16,18,26H,4,6,10-14H2/t16-,18+/m0/s1
• InChIKey: FNLPAQHUWOSANR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-fluoro-4-{2-oxo-2-[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.4316635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41929245
• LogD (pH = 7.4): 1.8538074
• Log P: 1.8943317
• 摩尔折射率: 100.9835 cm^3
• 极化性: 38.97946 Å^3
• 极化表面积: 56.67 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: 1.62
• LOG S: -1.4
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4