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

• ChemBase编号: 656602
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O/c1-27-21-23-10-14(11-24-21)12-26-13-18(15-2-4-17(22)5-3-15)20-19(26)16-6-8-25(20)9-7-16/h2-5,10-11,16,18-20H,6-9,12-13H2,1H3/t18-,19-,20-/m1/s1
• InChIKey: PUUJEJDDDJETBH-VAMGGRTRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(4-fluorophenyl)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(4-fluorophenyl)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(4-fluorophenyl)-5-[(2-methoxy-5-pyrimidinyl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79551977
• LogD (pH = 7.4): 0.83697575
• Log P: 2.5919273
• 摩尔折射率: 102.9389 cm^3
• 极化性: 39.514076 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.36
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4