1-[(1R,5R)-6-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 827492
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(onc1COC)CN1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C14H22N4O3/c1-10(19)17-5-11-3-4-12(7-17)18(6-11)8-14-15-13(9-20-2)16-21-14/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: YHOMYJRBVRNTNL-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-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): -0.9944463
• LogD (pH = 7.4): -0.15190889
• Log P: -0.11753978
• 摩尔折射率: 77.7643 cm^3
• 极化性: 29.574602 Å^3
• 极化表面积: 71.7 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: 0.13
• LOG S: -2.77
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4