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

• ChemBase编号: 680696
• 分子式: C23H29FN2O2
• 平均质量: 384.4869632
• 单一同位素质量: 384.2213064
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H29FN2O2/c1-27-21-8-4-17(5-9-21)12-25-13-19-3-7-20(16-25)26(15-19)14-18-6-10-23(28-2)22(24)11-18/h4-6,8-11,19-20H,3,7,12-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: RUXKFZKFVZNRJU-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8461357
• LogD (pH = 7.4): 2.8892832
• Log P: 3.8836808
• 摩尔折射率: 110.2276 cm^3
• 极化性: 42.769722 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.9
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6