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

• ChemBase编号: 368209
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1cc(ncn1)N(C)C)C2)CCCN1CCOCC1
• Canonical SMILES: CN(c1ncnc(c1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1)C
• InChI: InChI=1S/C18H28N6O3/c1-21(2)16-10-17(20-13-19-16)23-11-14-15(12-23)27-18(25)24(14)5-3-4-22-6-8-26-9-7-22/h10,13-15H,3-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: FTRSXLIOTHLCTP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: 5-[6-(dimethylamino)pyrimidin-4-yl]-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): -1.6637892
• LogD (pH = 7.4): 0.7312945
• Log P: 0.9561563
• 摩尔折射率: 103.4818 cm^3
• 极化性: 38.584938 Å^3
• 极化表面积: 74.27 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: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.28
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6