(1S,4S)-2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 663900
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H22N4O3/c1-26-17-5-3-4-16(19(17)27-2)20-23-21(28-24-20)14-7-9-18(22-11-14)25-12-13-6-8-15(25)10-13/h3-5,7,9,11,13,15H,6,8,10,12H2,1-2H3/t13-,15-/m0/s1
• InChIKey: GYOOPPBXIQGGBO-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0943832
• LogD (pH = 7.4): 4.171091
• Log P: 4.172167
• 摩尔折射率: 127.2506 cm^3
• 极化性: 40.870506 Å^3
• 极化表面积: 73.51 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: 3.19
• LOG S: -4.68
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 3