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

• ChemBase编号: 856798
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-21-9-5-17(10-20(21)26)22(27)25-13-16-4-8-19(25)14-24(12-16)11-15-2-6-18(23)7-3-15/h2-3,5-7,9-10,16,19,26H,4,8,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: NKLDQNOQMDRPGZ-QFBILLFUSA-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-methoxyphenol
• IUPAC传统名: 5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methoxyphenol
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.288405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73983234
• LogD (pH = 7.4): 2.4804814
• Log P: 2.874592
• 摩尔折射率: 106.0744 cm^3
• 极化性: 40.343754 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4