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

• ChemBase编号: 354762
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(onc1CCOC)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-27-9-8-21-23-22(28-24-21)15-26-13-16-6-7-19(26)14-25(12-16)20-10-17-4-2-3-5-18(17)11-20/h2-5,16,19-20H,6-15H2,1H3/t16-,19+/m0/s1
• InChIKey: CVHSQMUDTPJGEG-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-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6707848
• LogD (pH = 7.4): 0.65282923
• Log P: 2.852902
• 摩尔折射率: 110.5399 cm^3
• 极化性: 42.13402 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.33
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6