(1S,5R)-6-(cyclobutylmethyl)-3-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 603698
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: n1c(oc(n1)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H27FN4O/c22-18-6-2-5-17(9-18)21-24-23-20(27-21)14-25-10-16-7-8-19(13-25)26(12-16)11-15-3-1-4-15/h2,5-6,9,15-16,19H,1,3-4,7-8,10-14H2/t16-,19+/m0/s1
• InChIKey: AALVSXIBLRIHJS-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70976835
• LogD (pH = 7.4): 1.3443493
• Log P: 2.7790725
• 摩尔折射率: 114.5858 cm^3
• 极化性: 40.175766 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.44
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5