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

• ChemBase编号: 575359
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(ncc1)SC)C2)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ccnc(n1)SC
• InChI: InChI=1S/C19H22N4O3S/c1-25-14-5-3-13(4-6-14)8-10-23-15-11-22(12-16(15)26-19(23)24)17-7-9-20-18(21-17)27-2/h3-7,9,15-16H,8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: YEEQGAZKRXSEAP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-(methylsulfanyl)pyrimidin-4-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-(methylsulfanyl)pyrimidin-4-yl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(4-methoxyphenyl)ethyl]-5-[2-(methylthio)-4-pyrimidinyl]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): 3.1403043
• LogD (pH = 7.4): 3.5468304
• Log P: 3.5560174
• 摩尔折射率: 105.3164 cm^3
• 极化性: 40.061836 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.44
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4