(1S,5R)-6-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 600227
• 分子式: C21H23F4N3
• 平均质量: 393.4210328
• 单一同位素质量: 393.18281063
• SMILES: N1(Cc2cc(C(F)(F)F)ccc2F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C(F)(F)F
• InChI: InChI=1S/C21H23F4N3/c22-20-7-5-17(21(23,24)25)9-16(20)12-28-11-15-4-6-19(28)14-27(10-15)13-18-3-1-2-8-26-18/h1-3,5,7-9,15,19H,4,6,10-14H2/t15-,19+/m0/s1
• InChIKey: ADLPJPMLEXMNIF-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-fluoro-5-(trifluoromethyl)benzyl]-3-(pyridin-2-ylmethyl)-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): 1.3806411
• LogD (pH = 7.4): 3.2873333
• Log P: 3.9406712
• 摩尔折射率: 100.5958 cm^3
• 极化性: 37.856068 Å^3
• 极化表面积: 19.37 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: 2.81
• LOG S: -2.16
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5