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

• ChemBase编号: 467157
• 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)c1cc(OC)ccc1)N1CCC2CC1)Cc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C21H28N4O2/c1-3-18-22-19(27-23-18)13-25-12-17(15-5-4-6-16(11-15)26-2)21-20(25)14-7-9-24(21)10-8-14/h4-6,11,14,17,20-21H,3,7-10,12-13H2,1-2H3/t17-,20-,21-/m1/s1
• InChIKey: MMUZHJVTDARZGM-DUXKGJEZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-methoxyphenyl)-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): -0.22252251
• LogD (pH = 7.4): 1.5823371
• Log P: 2.8054316
• 摩尔折射率: 105.3066 cm^3
• 极化性: 40.35424 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• 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