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

• ChemBase编号: 819366
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(nc(on1)CN1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N6O3/c1-10-14(11(2)25-20-10)8-22-5-12-3-4-13(7-22)23(6-12)9-15-19-17(16(18)24)21-26-15/h12-13H,3-9H2,1-2H3,(H2,18,24)/t12-,13+/m0/s1
• InChIKey: SHENIYAOCUSMOU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4998868
• LogD (pH = 7.4): -0.7097916
• Log P: 0.3093119
• 摩尔折射率: 96.9504 cm^3
• 极化性: 35.656387 Å^3
• 极化表面积: 114.52 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: 8
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.99
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 5