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

• ChemBase编号: 723091
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(cc(n1)C)C)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H24N4O4/c1-12-7-13(2)22-19(21-12)23-10-15-18(11-23)28-20(25)24(15)9-14-5-6-16(26-3)17(8-14)27-4/h5-8,15,18H,9-11H2,1-4H3/t15-,18+/m0/s1
• InChIKey: PVBKTYOGNPLEJQ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-(4,6-dimethylpyrimidin-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-(4,6-dimethylpyrimidin-2-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-(4,6-dimethyl-2-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): 2.043816
• LogD (pH = 7.4): 2.148238
• Log P: 2.1497505
• 摩尔折射率: 103.1352 cm^3
• 极化性: 39.372105 Å^3
• 极化表面积: 77.02 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: 2.12
• LOG S: -3.7
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 3