(2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 317300
• 分子式: C21H26F2N4
• 平均质量: 372.4547464
• 单一同位素质量: 372.21255329
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H26F2N4/c1-2-25-8-5-24-19(25)13-27-12-18(15-9-16(22)11-17(23)10-15)21-20(27)14-3-6-26(21)7-4-14/h5,8-11,14,18,20-21H,2-4,6-7,12-13H2,1H3/t18-,20-,21-/m1/s1
• InChIKey: JURNMKJJYZZRDI-HMXCVIKNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[(1-ethylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): -0.11905789
• LogD (pH = 7.4): 1.9274437
• Log P: 2.6722052
• 摩尔折射率: 102.0089 cm^3
• 极化性: 38.864532 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.36
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4