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

• ChemBase编号: 757172
• 分子式: C21H24F2N4
• 平均质量: 370.4388664
• 单一同位素质量: 370.19690323
• SMILES: N1(c2nc(cnc2C)C)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H24F2N4/c1-12-10-24-13(2)21(25-12)27-11-18(15-7-16(22)9-17(23)8-15)20-19(27)14-3-5-26(20)6-4-14/h7-10,14,18-20H,3-6,11H2,1-2H3/t18-,19-,20-/m1/s1
• InChIKey: DUDZTRDIQRKNGI-VAMGGRTRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(3,6-dimethylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(3,6-dimethyl-2-pyrazinyl)-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): 0.6238659
• LogD (pH = 7.4): 2.3035624
• Log P: 2.725525
• 摩尔折射率: 101.1504 cm^3
• 极化性: 37.973232 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.16
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2