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

• ChemBase编号: 851488
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2cc(c(cc2)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)c1ccc(c(c1)O)C
• InChI: InChI=1S/C22H25FN2O2/c1-15-2-6-18(10-21(15)26)22(27)25-13-17-5-9-20(25)14-24(12-17)11-16-3-7-19(23)8-4-16/h2-4,6-8,10,17,20,26H,5,9,11-14H2,1H3/t17-,20+/m0/s1
• InChIKey: KMPRMYHZTVUIBX-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2185755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3918821
• LogD (pH = 7.4): 3.135914
• Log P: 3.5206704
• 摩尔折射率: 104.6524 cm^3
• 极化性: 39.57568 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: 2.79
• LOG S: -3.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3