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

• ChemBase编号: 637261
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1sc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H24N2O4S/c1-13-4-6-15(27-13)10-21-11-16-19(12-21)26-20(23)22(16)9-14-5-7-17(24-2)18(8-14)25-3/h4-8,16,19H,9-12H2,1-3H3/t16-,19+/m0/s1
• InChIKey: LESNYEXXWBJSDV-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methylthiophen-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-5-[(5-methyl-2-thienyl)methyl]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): 1.7857088
• LogD (pH = 7.4): 3.2965198
• Log P: 3.5238297
• 摩尔折射率: 103.4022 cm^3
• 极化性: 40.25761 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: 3.33
• LOG S: -2.48
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4