(3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 632910
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCCN2CCOCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C18H26N4O5/c1-2-14-16(19-12-26-14)17(23)21-10-13-15(11-21)27-18(24)22(13)5-3-4-20-6-8-25-9-7-20/h12-13,15H,2-11H2,1H3/t13-,15+/m0/s1
• InChIKey: DLXNTKHUZBKJFZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4020152
• LogD (pH = 7.4): -0.2565165
• Log P: -0.17751828
• 摩尔折射率: 96.2162 cm^3
• 极化性: 36.933834 Å^3
• 极化表面积: 88.35 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: 0
• Log P: -1.53
• LOG S: -1.96
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 6