{4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol

• ChemBase编号: 619677
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2ccc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c23-20-8-3-16(4-9-20)11-24-12-18-5-10-21(14-24)25(13-18)22(27)19-6-1-17(15-26)2-7-19/h1-4,6-9,18,21,26H,5,10-15H2/t18-,21+/m0/s1
• InChIKey: GIXVAPGJALUBTJ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• IUPAC传统名: {4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol
• 别名: (4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.891058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6020008
• LogD (pH = 7.4): 2.3087883
• Log P: 2.7882693
• 摩尔折射率: 104.4462 cm^3
• 极化性: 39.660072 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: 1.5
• LOG S: -3.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4