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

• ChemBase编号: 481741
• 分子式: C19H28N4O5
• 平均质量: 392.44942
• 单一同位素质量: 392.20597002
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCCN2CCOCC2)cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1)C
• InChI: InChI=1S/C19H28N4O5/c1-13(2)14-10-16(28-20-14)18(24)22-11-15-17(12-22)27-19(25)23(15)5-3-4-21-6-8-26-9-7-21/h10,13,15,17H,3-9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: KHVHTUIOIFCSGS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(3-isopropylisoxazol-5-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): -0.79240245
• LogD (pH = 7.4): 0.35309687
• Log P: 0.4320951
• 摩尔折射率: 101.3175 cm^3
• 极化性: 38.75955 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: -1.43
• LOG S: -2.15
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 6