(1S,5R)-3-(pyridin-4-ylmethyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 645898
• 分子式: C21H24F3N3
• 平均质量: 375.4305696
• 单一同位素质量: 375.19223244
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)(F)F
• InChI: InChI=1S/C21H24F3N3/c22-21(23,24)19-4-1-16(2-5-19)13-27-14-18-3-6-20(27)15-26(12-18)11-17-7-9-25-10-8-17/h1-2,4-5,7-10,18,20H,3,6,11-15H2/t18-,20+/m0/s1
• InChIKey: KNKOCNNCLAWJMP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-4-ylmethyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-4-ylmethyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-pyridinylmethyl)-6-[4-(trifluoromethyl)benzyl]-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): 0.55286
• LogD (pH = 7.4): 2.6560977
• Log P: 3.7164974
• 摩尔折射率: 100.9016 cm^3
• 极化性: 38.117386 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: 2.65
• LOG S: -1.89
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5