(1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 624327
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1(Cc2c(ccc(c2)OC)F)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)F
• InChI: InChI=1S/C20H27FN4O/c1-14-20(23-13-22-14)12-24-8-15-3-4-17(11-24)25(9-15)10-16-7-18(26-2)5-6-19(16)21/h5-7,13,15,17H,3-4,8-12H2,1-2H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: YMOXYNBUELBXGW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-fluoro-5-methoxybenzyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3728739
• LogD (pH = 7.4): 1.1786729
• Log P: 1.9742534
• 摩尔折射率: 101.1882 cm^3
• 极化性: 38.836445 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.25
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5