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

• ChemBase编号: 573513
• 分子式: C22H22ClFN2O
• 平均质量: 384.8742832
• 单一同位素质量: 384.14046923
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H22ClFN2O/c23-16-6-7-17(19(24)12-16)22(27)26-13-18(14-4-2-1-3-5-14)21-20(26)15-8-10-25(21)11-9-15/h1-7,12,15,18,20-21H,8-11,13H2/t18-,20+,21+/m0/s1
• InChIKey: PNQUAFIHQDOEMS-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(4-chloro-2-fluorobenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(4-chloro-2-fluorobenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(4-chloro-2-fluorobenzoyl)-3-phenyloctahydro-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): 1.3858458
• LogD (pH = 7.4): 3.1583226
• Log P: 3.9549632
• 摩尔折射率: 104.9993 cm^3
• 极化性: 40.2024 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: 2.92
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2