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

• ChemBase编号: 864191
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)Cc2cc(O)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C22H25FN2O2/c23-19-7-4-16(5-8-19)12-24-13-18-6-9-20(15-24)25(14-18)22(27)11-17-2-1-3-21(26)10-17/h1-5,7-8,10,18,20,26H,6,9,11-15H2/t18-,20+/m0/s1
• InChIKey: GCIFVZWLXSGQQD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.449112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91095
• LogD (pH = 7.4): 2.6477685
• Log P: 3.0688736
• 摩尔折射率: 103.6626 cm^3
• 极化性: 39.865486 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4