(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 536940
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: c1(CN2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)F)F
• InChI: InChI=1S/C21H25F2N3O/c1-27-20-7-6-19(22)21(23)18(20)14-26-12-16-4-5-17(26)13-25(11-16)10-15-3-2-8-24-9-15/h2-3,6-9,16-17H,4-5,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: QZFQRXUWFBIXKS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-difluoro-6-methoxybenzyl)-3-(3-pyridinylmethyl)-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): 0.21985948
• LogD (pH = 7.4): 2.102951
• Log P: 2.9663815
• 摩尔折射率: 101.8239 cm^3
• 极化性: 39.021706 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.13
• LOG S: -1.43
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5