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

• ChemBase编号: 675840
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)Cc2c(O)cccc2)[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)Cc1ccccc1O
• InChI: InChI=1S/C22H25FN2O2/c23-19-8-5-16(6-9-19)12-24-13-17-7-10-20(15-24)25(14-17)22(27)11-18-3-1-2-4-21(18)26/h1-6,8-9,17,20,26H,7,10-15H2/t17-,20+/m0/s1
• InChIKey: SQZITHNWYVMGGA-FXAWDEMLSA-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-(2-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-(2-hydroxyphenyl)ethanone
• 别名: 2-{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: 9.301078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92790765
• LogD (pH = 7.4): 2.6595385
• Log P: 3.0245397
• 摩尔折射率: 103.6626 cm^3
• 极化性: 39.865658 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