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

• ChemBase编号: 826768
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C22H25FN4O/c1-13-18(11-24-14(2)25-13)22(28)27-12-19(15-3-5-17(23)6-4-15)21-20(27)16-7-9-26(21)10-8-16/h3-6,11,16,19-21H,7-10,12H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: HNGILMUOCKWMDM-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2,4-dimethylpyrimidine-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2,4-dimethylpyrimidine-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-3-(4-fluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22790837
• LogD (pH = 7.4): 1.5203277
• Log P: 2.0998104
• 摩尔折射率: 106.0747 cm^3
• 极化性: 40.076897 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2