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

• ChemBase编号: 381725
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O/c1-26-18-10-17(22-12-23-18)25-11-16(13-2-4-15(21)5-3-13)20-19(25)14-6-8-24(20)9-7-14/h2-5,10,12,14,16,19-20H,6-9,11H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: QQRWBBKEVPJNGD-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42195466
• LogD (pH = 7.4): 2.2013988
• Log P: 3.2687035
• 摩尔折射率: 99.5058 cm^3
• 极化性: 37.28784 Å^3
• 极化表面积: 41.49 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: 3.36
• LOG S: -3.65
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3