(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 863077
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nnc(o1)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)c1occc1
• Canonical SMILES: c1coc(c1)c1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O2/c1-2-5-18-11-20(10-17(18)4-1)26-12-16-7-8-19(14-26)27(13-16)15-22-24-25-23(29-22)21-6-3-9-28-21/h1-6,9,16,19-20H,7-8,10-15H2/t16-,19+/m0/s1
• InChIKey: OKLNCCFKGLMSBR-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[5-(2-furyl)-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): -0.8437489
• LogD (pH = 7.4): 0.37673458
• Log P: 2.5842612
• 摩尔折射率: 122.5647 cm^3
• 极化性: 43.159813 Å^3
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.03
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 4