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

• ChemBase编号: 484341
• 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)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1c(F)cccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23F2N3/c22-18-5-1-4-16(19(18)23)17-13-26(12-14-3-2-8-24-11-14)20-15-6-9-25(10-7-15)21(17)20/h1-5,8,11,15,17,20-21H,6-7,9-10,12-13H2/t17-,20-,21-/m1/s1
• InChIKey: VKOLAMYKLXSPDD-DUXKGJEZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(2,3-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): -0.1618239
• LogD (pH = 7.4): 1.5627602
• Log P: 2.9193525
• 摩尔折射率: 97.9249 cm^3
• 极化性: 37.531803 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: 2.2
• LOG S: -1.36
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3