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

• ChemBase编号: 541870
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(cc(n1)C)C)C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-8-13(2)21-18(20-12)22-10-15-17(11-22)26-19(24)23(15)9-14-6-4-5-7-16(14)25-3/h4-8,15,17H,9-11H2,1-3H3/t15-,17+/m0/s1
• InChIKey: GMMFPUZMIJRYCX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(4,6-dimethyl-2-pyrimidinyl)-3-(2-methoxybenzyl)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): 2.2014873
• LogD (pH = 7.4): 2.3059092
• Log P: 2.3074217
• 摩尔折射率: 96.672 cm^3
• 极化性: 36.832603 Å^3
• 极化表面积: 67.79 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: 2.38
• LOG S: -3.96
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3