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

• ChemBase编号: 564585
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(onc1COC)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-26-14-20-22-21(27-23-20)13-25-11-15-6-7-18(25)12-24(10-15)19-8-16-4-2-3-5-17(16)9-19/h2-5,15,18-19H,6-14H2,1H3/t15-,18+/m0/s1
• InChIKey: UDLXTURQXXJWLP-MAUKXSAKSA-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-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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): -0.85621446
• LogD (pH = 7.4): 0.47311682
• Log P: 2.6621215
• 摩尔折射率: 105.8405 cm^3
• 极化性: 40.36996 Å^3
• 极化表面积: 54.63 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: 2.58
• LOG S: -3.08
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5