(1S,5R)-6-[(2,6-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 570638
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: N1(Cc2c(F)cccc2F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H26F2N2O/c1-27-19-9-6-16(7-10-19)11-25-12-17-5-8-18(14-25)26(13-17)15-20-21(23)3-2-4-22(20)24/h2-4,6-7,9-10,17-18H,5,8,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: NBTMLYJLSOOHCE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,6-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,6-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-difluorobenzyl)-3-(4-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): 1.2732834
• LogD (pH = 7.4): 3.2563689
• Log P: 4.184054
• 摩尔折射率: 103.9808 cm^3
• 极化性: 39.90667 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: 3.63
• LOG S: -4.01
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5