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

• ChemBase编号: 831515
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C(=O)c1ccc(cc1)O)C2)CCCN1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1
• InChI: InChI=1S/C19H25N3O5/c23-15-4-2-14(3-5-15)18(24)21-12-16-17(13-21)27-19(25)22(16)7-1-6-20-8-10-26-11-9-20/h2-5,16-17,23H,1,6-13H2/t16-,17+/m0/s1
• InChIKey: GNJZYPNDXIJQMK-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.466341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75557566
• LogD (pH = 7.4): 0.35428122
• Log P: 0.31954804
• 摩尔折射率: 98.186 cm^3
• 极化性: 37.870403 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.79
• LOG S: -1.99
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5