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

• ChemBase编号: 375930
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(ncc1)SC)C2)CCN1CCCCC1
• Canonical SMILES: CSc1nccc(n1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCN1CCCCC1
• InChI: InChI=1S/C17H25N5O2S/c1-25-16-18-6-5-15(19-16)21-11-13-14(12-21)24-17(23)22(13)10-9-20-7-3-2-4-8-20/h5-6,13-14H,2-4,7-12H2,1H3/t13-,14+/m0/s1
• InChIKey: JSIWKMLBALATIY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[2-(methylsulfanyl)pyrimidin-4-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-[2-(methylsulfanyl)pyrimidin-4-yl]-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[2-(methylthio)-4-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): -0.5726927
• LogD (pH = 7.4): 1.6050272
• Log P: 2.5695648
• 摩尔折射率: 99.6467 cm^3
• 极化性: 37.959408 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 2.23
• LOG S: -2.69
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4