(2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 849216
• 分子式: C19H22F2N4
• 平均质量: 344.4015864
• 单一同位素质量: 344.18125316
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1nc[nH]c1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H22F2N4/c20-14-5-13(6-15(21)7-14)17-10-25(9-16-8-22-11-23-16)18-12-1-3-24(4-2-12)19(17)18/h5-8,11-12,17-19H,1-4,9-10H2,(H,22,23)/t17-,18+,19+/m0/s1
• InChIKey: RYJJYCCBKZXZAI-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1H-imidazol-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(1H-imidazol-4-ylmethyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 12.908489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7935574
• LogD (pH = 7.4): 1.2534204
• Log P: 2.1000266
• 摩尔折射率: 92.5144 cm^3
• 极化性: 35.27285 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 1.44
• LOG S: -1.93
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3