(2R,3R,6R)-5-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 730078
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1oc(nn1)c1occc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C22H24N4O2/c1-2-5-15(6-3-1)17-13-26(20-16-8-10-25(11-9-16)21(17)20)14-19-23-24-22(28-19)18-7-4-12-27-18/h1-7,12,16-17,20-21H,8-11,13-14H2/t17-,20+,21+/m0/s1
• InChIKey: COLIGWPZHCOMDU-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-3-phenyloctahydro-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): -1.3602873
• LogD (pH = 7.4): 0.30118424
• Log P: 1.9912441
• 摩尔折射率: 117.3941 cm^3
• 极化性: 41.395477 Å^3
• 极化表面积: 58.54 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.37
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 4