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

• ChemBase编号: 417125
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(c2nc(ncc2C)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)c1nc(C)ncc1C
• InChI: InChI=1S/C18H27N5O3/c1-13-10-19-14(2)20-17(13)22-11-15-16(12-22)26-18(24)23(15)5-3-4-21-6-8-25-9-7-21/h10,15-16H,3-9,11-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: UAMUGSZDRLRLLD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(2,5-dimethylpyrimidin-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-(2,5-dimethylpyrimidin-4-yl)-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2,5-dimethylpyrimidin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6997327
• LogD (pH = 7.4): 1.2483667
• Log P: 1.360259
• 摩尔折射率: 98.4053 cm^3
• 极化性: 37.285583 Å^3
• 极化表面积: 71.03 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: 0
• Log P: -0.23
• LOG S: -1.94
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5