5-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 440665
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nc(on1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)C(=O)N
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C14H23N5O3/c1-21-5-4-19-7-10-2-3-11(19)8-18(6-10)9-12-16-14(13(15)20)17-22-12/h10-11H,2-9H2,1H3,(H2,15,20)/t10-,11+/m0/s1
• InChIKey: SZQQLKLSVOKAQX-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.395147
• LogD (pH = 7.4): -1.6374497
• Log P: -0.35605487
• 摩尔折射率: 82.1981 cm^3
• 极化性: 30.913492 Å^3
• 极化表面积: 97.72 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: 7
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.19
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6