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

• ChemBase编号: 642211
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(ncc1)SC)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ccnc(n1)SC
• InChI: InChI=1S/C19H22N4O4S/c1-25-14-5-4-12(8-15(14)26-2)9-23-13-10-22(11-16(13)27-19(23)24)17-6-7-20-18(21-17)28-3/h4-8,13,16H,9-11H2,1-3H3/t13-,16+/m0/s1
• InChIKey: MHTDCUZVCADPLG-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[2-(methylsulfanyl)pyrimidin-4-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[2-(methylsulfanyl)pyrimidin-4-yl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6939728
• LogD (pH = 7.4): 3.100498
• Log P: 3.109685
• 摩尔折射率: 107.0246 cm^3
• 极化性: 40.765293 Å^3
• 极化表面积: 77.02 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: 2.32
• LOG S: -3.68
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 3