(1S,6R)-9-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 759414
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2[C@@H]3CC[C@H]2CNCC3)cc1
• Canonical SMILES: c1ccc(cc1)CCCc1noc(n1)c1ccc(nc1)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C23H27N5O/c1-2-5-17(6-3-1)7-4-8-21-26-23(29-27-21)18-9-12-22(25-15-18)28-19-10-11-20(28)16-24-14-13-19/h1-3,5-6,9,12,15,19-20,24H,4,7-8,10-11,13-14,16H2/t19-,20+/m1/s1
• InChIKey: PXYAJUBIYGXVRP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.282152
• LogD (pH = 7.4): 2.3578389
• Log P: 4.587523
• 摩尔折射率: 125.4114 cm^3
• 极化性: 43.884357 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.58
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6