4-[(3aS,6aS)-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-octahydropyrrolo[3,4-b]pyrrole-1-carbonyl]morpholine

• ChemBase编号: 737928
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)N2CCOCC2)[C@@H]2CN(C(=O)c3noc(c3)C(C)C)C[C@@H]2CC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CN(C2)C(=O)c1noc(c1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-12(2)16-9-14(19-26-16)17(23)21-10-13-3-4-22(15(13)11-21)18(24)20-5-7-25-8-6-20/h9,12-13,15H,3-8,10-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: DSEGZKYAQHYPPK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-octahydropyrrolo[3,4-b]pyrrole-1-carbonyl]morpholine
• IUPAC传统名: 4-[(3aS,6aS)-5-(5-isopropyl-1,2-oxazole-3-carbonyl)-hexahydropyrrolo[3,4-b]pyrrole-1-carbonyl]morpholine
• 别名: (3aS,6aS)-5-[(5-isopropylisoxazol-3-yl)carbonyl]-1-(morpholin-4-ylcarbonyl)octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20352781
• LogD (pH = 7.4): 0.20352806
• Log P: 0.20352806
• 摩尔折射率: 95.2314 cm^3
• 极化性: 35.825787 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.03
• LOG S: -2.27
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 2