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

• ChemBase编号: 391367
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(OC)cccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccccc1OC
• InChI: InChI=1S/C22H26N2O5/c1-26-18-7-5-4-6-16(18)12-23-13-17-21(14-23)29-22(25)24(17)11-15-8-9-19(27-2)20(10-15)28-3/h4-10,17,21H,11-14H2,1-3H3/t17-,21+/m0/s1
• InChIKey: KQKSSTKDBOGAOJ-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methoxyphenyl)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-methoxyphenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-(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): 1.6677303
• LogD (pH = 7.4): 2.7423186
• Log P: 2.8074162
• 摩尔折射率: 107.9192 cm^3
• 极化性: 42.34278 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -1.75
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 4