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

• ChemBase编号: 823375
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc(on1)CC)CCCN1CCOCC1
• Canonical SMILES: CCc1onc(n1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C17H27N5O4/c1-2-16-18-15(19-26-16)12-21-10-13-14(11-21)25-17(23)22(13)5-3-4-20-6-8-24-9-7-20/h13-14H,2-12H2,1H3/t13-,14+/m0/s1
• InChIKey: SRJDYAOASDZXBY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-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-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.72863656
• LogD (pH = 7.4): 0.4504797
• Log P: 0.5299232
• 摩尔折射率: 95.0704 cm^3
• 极化性: 36.540333 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.44
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 7