(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 532725
• 分子式: C21H23F2N3
• 平均质量: 355.4242264
• 单一同位素质量: 355.18600419
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)Cc1cnccc1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23F2N3/c22-17-8-16(9-18(23)10-17)19-13-26(12-14-2-1-5-24-11-14)20-15-3-6-25(7-4-15)21(19)20/h1-2,5,8-11,15,19-21H,3-4,6-7,12-13H2/t19-,20-,21-/m1/s1
• InChIKey: XTRZQUDTDCQKJQ-NJDAHSKKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(3-pyridinylmethyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17200433
• LogD (pH = 7.4): 1.5490597
• Log P: 2.9193525
• 摩尔折射率: 97.9249 cm^3
• 极化性: 37.53265 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.47
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3