(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(4-methyl-1H-imidazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 648280
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1(C(=O)c2c(nc[nH]2)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H22F2N4O/c1-11-17(24-10-23-11)20(27)26-9-14(13-3-2-4-15(21)16(13)22)19-18(26)12-5-7-25(19)8-6-12/h2-4,10,12,14,18-19H,5-9H2,1H3,(H,23,24)/t14-,18+,19+/m0/s1
• InChIKey: GGVHVCRSRLGYNC-GDIGMMSISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(4-methyl-1H-imidazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(5-methyl-3H-imidazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 10.91463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17238909
• LogD (pH = 7.4): 1.2789742
• Log P: 1.4265218
• 摩尔折射率: 97.8347 cm^3
• 极化性: 36.6462 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2