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

• ChemBase编号: 525278
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C21H28N4O2/c1-3-18-22-23-19(27-18)13-25-12-16(15-6-4-5-7-17(15)26-2)21-20(25)14-8-10-24(21)11-9-14/h4-7,14,16,20-21H,3,8-13H2,1-2H3/t16-,20+,21+/m0/s1
• InChIKey: RXCSPTQCRBDFNO-ZLGUVYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5721564
• 摩尔折射率: 105.4324 cm^3
• 极化性: 40.35547 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.447504
• LogD (pH = 7.4): 0.32009196

Provided by Chembridge

• Log P: 2.54
• LOG S: -3.05
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0