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

• ChemBase编号: 654708
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1(C(=O)c2n(ccn2)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cn1ccnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O/c1-24-10-7-23-19(24)20(27)26-11-14(13-3-2-4-15(21)16(13)22)18-17(26)12-5-8-25(18)9-6-12/h2-4,7,10,12,14,17-18H,5-6,8-9,11H2,1H3/t14-,17+,18+/m0/s1
• InChIKey: JLMZCXPVHLWIBK-BMGDILEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5115954
• LogD (pH = 7.4): 1.8438605
• Log P: 1.9763714
• 摩尔折射率: 97.7396 cm^3
• 极化性: 36.645515 Å^3
• 极化表面积: 41.37 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: 1.74
• LOG S: -3.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2