(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-N-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase编号: 662192
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C(=O)Nc1ccccc1)C2)CCCN1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1)Nc1ccccc1
• InChI: InChI=1S/C19H26N4O4/c24-18(20-15-5-2-1-3-6-15)22-13-16-17(14-22)27-19(25)23(16)8-4-7-21-9-11-26-12-10-21/h1-3,5-6,16-17H,4,7-14H2,(H,20,24)/t16-,17+/m0/s1
• InChIKey: IXZDZZGWXHESRH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-N-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC传统名: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-N-phenyl-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• 别名: (3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-2-oxo-N-phenylhexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39831612
• LogD (pH = 7.4): 0.7471822
• Log P: 0.8261808
• 摩尔折射率: 100.6664 cm^3
• 极化性: 38.581 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.27
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5