(3aS,6aR)-5-{[5-(methoxymethyl)-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: 794740
• 分子式: C17H27N5O5
• 平均质量: 381.42678
• 单一同位素质量: 381.20121899
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1nc(on1)COC)CCCN1CCOCC1
• Canonical SMILES: COCc1onc(n1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C17H27N5O5/c1-24-12-16-18-15(19-27-16)11-21-9-13-14(10-21)26-17(23)22(13)4-2-3-20-5-7-25-8-6-20/h13-14H,2-12H2,1H3/t13-,14+/m0/s1
• InChIKey: CEDMHKOROJYOIF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-{[5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5976895
• LogD (pH = 7.4): -0.42793256
• Log P: -0.3486165
• 摩尔折射率: 96.8969 cm^3
• 极化性: 37.352253 Å^3
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.97
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 8