(2R,3R,6R)-5-(3-fluorobenzoyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 382939
• 分子式: C22H22F2N2O
• 平均质量: 368.4196864
• 单一同位素质量: 368.17001977
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H22F2N2O/c23-17-6-4-14(5-7-17)19-13-26(22(27)16-2-1-3-18(24)12-16)20-15-8-10-25(11-9-15)21(19)20/h1-7,12,15,19-21H,8-11,13H2/t19-,20+,21+/m0/s1
• InChIKey: AWAUJYRYDXRZAK-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(3-fluorobenzoyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(3-fluorobenzoyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(3-fluorobenzoyl)-3-(4-fluorophenyl)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): 1.0708611
• LogD (pH = 7.4): 2.8292818
• Log P: 3.4936204
• 摩尔折射率: 100.4109 cm^3
• 极化性: 37.99284 Å^3
• 极化表面积: 23.55 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: 3.27
• LOG S: -4.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2