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

• ChemBase编号: 566009
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc(O)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccc(c1)O
• InChI: InChI=1S/C21H24N2O5/c1-26-18-7-6-15(9-19(18)27-2)11-23-17-12-22(13-20(17)28-21(23)25)10-14-4-3-5-16(24)8-14/h3-9,17,20,24H,10-13H2,1-2H3/t17-,20+/m0/s1
• InChIKey: YUZXGSBGLCIMTQ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(3-hydroxyphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(3-hydroxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-(3-hydroxybenzyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 9.416883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6104512
• LogD (pH = 7.4): 2.6043518
• Log P: 2.6615222
• 摩尔折射率: 103.4369 cm^3
• 极化性: 40.434505 Å^3
• 极化表面积: 71.47 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: 1
• Log P: 2.52
• LOG S: -2.37
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4