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

• ChemBase编号: 740712
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN4O/c1-2-19-24-11-16(12-25-19)22(28)27-13-18(14-3-5-17(23)6-4-14)21-20(27)15-7-9-26(21)10-8-15/h3-6,11-12,15,18,20-21H,2,7-10,13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: ZPJIEDMNHLOQHG-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-ethylpyrimidine-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-ethylpyrimidine-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2-ethylpyrimidin-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): 0.2391888
• LogD (pH = 7.4): 1.9830089
• Log P: 2.5480523
• 摩尔折射率: 106.1101 cm^3
• 极化性: 40.152634 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3