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

• ChemBase编号: 487196
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1ncc(nc1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H22F2N4O/c1-12-9-25-18(10-24-12)21(28)27-11-17(14-6-15(22)8-16(23)7-14)20-19(27)13-2-4-26(20)5-3-13/h6-10,13,17,19-20H,2-5,11H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: CUAIHLWXVRXSMU-MISYRCLQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1705285
• LogD (pH = 7.4): 1.458348
• Log P: 1.5754962
• 摩尔折射率: 100.3166 cm^3
• 极化性: 38.032257 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2