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

• ChemBase编号: 722396
• 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)Cc2ncccc2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)F)F
• InChI: InChI=1S/C21H25F2N3O/c1-27-20-8-7-19(22)21(23)18(20)14-26-11-15-5-6-17(26)13-25(10-15)12-16-4-2-3-9-24-16/h2-4,7-9,15,17H,5-6,10-14H2,1H3/t15-,17+/m0/s1
• InChIKey: YCZFJPOMECXABO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-difluoro-6-methoxybenzyl)-3-(pyridin-2-ylmethyl)-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): 0.6653171
• LogD (pH = 7.4): 2.4860842
• Log P: 3.0478535
• 摩尔折射率: 101.3017 cm^3
• 极化性: 39.02253 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