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

• ChemBase编号: 696943
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: N1(C(=O)c2n(ccc2)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)c1cccn1C
• InChI: InChI=1S/C21H23F2N3O/c1-24-6-2-3-18(24)21(27)26-12-17(14-9-15(22)11-16(23)10-14)20-19(26)13-4-7-25(20)8-5-13/h2-3,6,9-11,13,17,19-20H,4-5,7-8,12H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: WZAVVXJBEPLGFK-MISYRCLQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1270951
• LogD (pH = 7.4): 2.546044
• Log P: 2.717182
• 摩尔折射率: 99.9439 cm^3
• 极化性: 37.49573 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2