5-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 669007
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: c1(nc(on1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H18N6O3S/c16-13(22)14-18-12(24-19-14)6-20-3-9-1-2-11(5-20)21(15(9)23)4-10-7-25-8-17-10/h7-9,11H,1-6H2,(H2,16,22)/t9-,11+/m0/s1
• InChIKey: RADNDYCULUGTKT-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-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: 12.183401
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2880057
• LogD (pH = 7.4): -0.45568433
• Log P: -0.4222884
• 摩尔折射率: 90.1266 cm^3
• 极化性: 33.709106 Å^3
• 极化表面积: 118.45 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: 7
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.38
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 5