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

• ChemBase编号: 546777
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1cc(ncn1)OC)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ncnc(c1)N1C[C@H]2[C@@H](C1)OC(=O)N2Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H22N4O5/c1-25-14-5-4-12(6-15(14)26-2)8-23-13-9-22(10-16(13)28-19(23)24)17-7-18(27-3)21-11-20-17/h4-7,11,13,16H,8-10H2,1-3H3/t13-,16+/m0/s1
• InChIKey: VVXDFHFCEYVEID-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-(6-methoxypyrimidin-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-(6-methoxypyrimidin-4-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-(6-methoxy-4-pyrimidinyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1533082
• LogD (pH = 7.4): 2.2382672
• Log P: 2.2394679
• 摩尔折射率: 101.0964 cm^3
• 极化性: 38.40022 Å^3
• 极化表面积: 86.25 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: 7
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.82
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 3