(1S,5R)-3-benzyl-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 463961
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: N1(Cc2c(ccc(c2)OC)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)F
• InChI: InChI=1S/C22H27FN2O/c1-26-21-9-10-22(23)19(11-21)15-25-14-18-7-8-20(25)16-24(13-18)12-17-5-3-2-4-6-17/h2-6,9-11,18,20H,7-8,12-16H2,1H3/t18-,20+/m0/s1
• InChIKey: VDSLAWQSNCFOBL-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0073445
• LogD (pH = 7.4): 3.0116153
• Log P: 4.0413523
• 摩尔折射率: 103.7644 cm^3
• 极化性: 40.257977 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.86
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5