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

• ChemBase编号: 477291
• 分子式: C20H24F2N4
• 平均质量: 358.4281664
• 单一同位素质量: 358.19690323
• SMILES: N1(C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N4/c1-24-10-7-23-17(24)12-26-11-15(14-3-2-4-16(21)18(14)22)20-19(26)13-5-8-25(20)9-6-13/h2-4,7,10,13,15,19-20H,5-6,8-9,11-12H2,1H3/t15-,19-,20-/m1/s1
• InChIKey: BRUMHQWEHKMTPS-CDHQVMDDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-[(1-methyl-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): -0.46417257
• LogD (pH = 7.4): 1.6014881
• Log P: 2.3153973
• 摩尔折射率: 97.2603 cm^3
• 极化性: 37.028572 Å^3
• 极化表面积: 24.3 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: 2.21
• LOG S: -2.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3