2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methylphenol

• ChemBase编号: 790364
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)[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)c1cc(C)ccc1O
• InChI: InChI=1S/C22H25FN2O2/c1-15-2-9-21(26)20(10-15)22(27)25-13-17-5-8-19(25)14-24(12-17)11-16-3-6-18(23)7-4-16/h2-4,6-7,9-10,17,19,26H,5,8,11-14H2,1H3/t17-,19+/m0/s1
• InChIKey: KYLGKVDTWMPNRI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methylphenol
• IUPAC传统名: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-methylphenol
• 别名: 2-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.580852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.290563
• LogD (pH = 7.4): 3.9480598
• Log P: 4.1475782
• 摩尔折射率: 104.6524 cm^3
• 极化性: 39.57634 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.99
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3