(2R,3R,6R)-3-(4-fluorophenyl)-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 474983
• 分子式: C21H24FN3
• 平均质量: 337.4337632
• 单一同位素质量: 337.195426
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3/c22-18-3-1-16(2-4-18)19-14-25(13-15-5-9-23-10-6-15)20-17-7-11-24(12-8-17)21(19)20/h1-6,9-10,17,19-21H,7-8,11-14H2/t19-,20+,21+/m0/s1
• InChIKey: RITQYHNDYBGFJR-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.87785083
• LogD (pH = 7.4): 0.39655465
• Log P: 2.7766504
• 摩尔折射率: 97.7085 cm^3
• 极化性: 37.87458 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: 2.23
• LOG S: -1.26
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3