3-{[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 568282
• 分子式: C16H24N6O5
• 平均质量: 380.39896
• 单一同位素质量: 380.1808179
• SMILES: c1(nc(no1)CN1C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1)C(=O)N
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C16H24N6O5/c17-14(23)15-18-13(19-27-15)10-21-8-11-12(9-21)26-16(24)22(11)3-1-2-20-4-6-25-7-5-20/h11-12H,1-10H2,(H2,17,23)/t11-,12+/m0/s1
• InChIKey: GLAQCWZVVOXZTG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.390006
• LogD (pH = 7.4): -1.2341703
• Log P: -1.1549889
• 摩尔折射率: 94.5584 cm^3
• 极化性: 35.901894 Å^3
• 极化表面积: 127.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.143186

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.33
• 极化表面积: 127.26 Å^2
• 可自由旋转的化学键: 7