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

• ChemBase编号: 610292
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1(C(=O)c2n(cnc2)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)C(=O)c1cncn1C
• InChI: InChI=1S/C20H22F2N4O/c1-24-11-23-9-17(24)20(27)26-10-16(13-6-14(21)8-15(22)7-13)19-18(26)12-2-4-25(19)5-3-12/h6-9,11-12,16,18-19H,2-5,10H2,1H3/t16-,18-,19-/m1/s1
• InChIKey: YWGKASLXUKCITA-BHIYHBOVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1-methyl-1H-imidazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(3-methylimidazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(1-methyl-1H-imidazol-5-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): -0.042639557
• LogD (pH = 7.4): 1.3753747
• Log P: 1.5188277
• 摩尔折射率: 98.1399 cm^3
• 极化性: 36.64351 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: 1.62
• LOG S: -3.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2