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

• ChemBase编号: 534176
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1cnccc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H21F2N3O/c22-16-8-15(9-17(23)10-16)18-12-26(21(27)14-2-1-5-24-11-14)19-13-3-6-25(7-4-13)20(18)19/h1-2,5,8-11,13,18-20H,3-4,6-7,12H2/t18-,19+,20+/m0/s1
• InChIKey: LIPLVTQVHRQGFR-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(pyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(pyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(pyridin-3-ylcarbonyl)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): 0.7797901
• LogD (pH = 7.4): 2.1351206
• Log P: 2.275948
• 摩尔折射率: 98.254 cm^3
• 极化性: 37.124397 Å^3
• 极化表面积: 36.44 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: 1.94
• LOG S: -3.55
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2