(2R,3R,6R)-3-(4-methoxyphenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 366053
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2nc(on2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1noc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-12-20-19(21-25-12)23-11-16(13-3-5-15(24-2)6-4-13)18-17(23)14-7-9-22(18)10-8-14/h3-6,14,16-18H,7-11H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: GCXVRTRGQGIQNR-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(5-methyl-1,2,4-oxadiazol-3-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): -0.34327513
• LogD (pH = 7.4): 1.430086
• Log P: 2.3404734
• 摩尔折射率: 97.0009 cm^3
• 极化性: 36.288353 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.17
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3