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

• ChemBase编号: 326745
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(cc(n1)C)C)C2)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H27N5O2/c1-13-10-14(2)20-17(19-13)22-11-15-16(12-22)25-18(24)23(15)9-8-21-6-4-3-5-7-21/h10,15-16H,3-9,11-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZJYKWFQZRMFDSU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(4,6-dimethyl-2-pyrimidinyl)-3-[2-(1-piperidinyl)ethyl]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): -1.222849
• LogD (pH = 7.4): 0.6527673
• Log P: 1.6096306
• 摩尔折射率: 95.7573 cm^3
• 极化性: 36.567677 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4