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

• ChemBase编号: 574919
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(C)cccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O4/c1-15-6-4-5-7-17(15)12-23-13-18-21(14-23)28-22(25)24(18)11-16-8-9-19(26-2)20(10-16)27-3/h4-10,18,21H,11-14H2,1-3H3/t18-,21+/m0/s1
• InChIKey: XTWZFZQCCNZDGA-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6130034
• LogD (pH = 7.4): 3.192489
• Log P: 3.4785087
• 摩尔折射率: 106.4972 cm^3
• 极化性: 41.57943 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.16
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4