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

• ChemBase编号: 367911
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc(cc(c1)C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H28N2O4/c1-15-7-16(2)9-18(8-15)11-24-13-19-22(14-24)29-23(26)25(19)12-17-5-6-20(27-3)21(10-17)28-4/h5-10,19,22H,11-14H2,1-4H3/t19-,22+/m0/s1
• InChIKey: DXPCXTMOFWEMMO-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(3,5-dimethylphenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(3,5-dimethylphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-(3,5-dimethylbenzyl)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): 2.1916764
• LogD (pH = 7.4): 3.737229
• Log P: 3.9919302
• 摩尔折射率: 111.5384 cm^3
• 极化性: 43.34275 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: 4.18
• LOG S: -2.99
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4