(3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

• ChemBase编号: 467933
• 分子式: C16H23N3O6S
• 平均质量: 385.43532
• 单一同位素质量: 385.13075647
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)Cc1cc(c(cc1)OC)OC)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23N3O6S/c1-17(2)26(21,22)18-9-12-15(10-18)25-16(20)19(12)8-11-5-6-13(23-3)14(7-11)24-4/h5-7,12,15H,8-10H2,1-4H3/t12-,15+/m0/s1
• InChIKey: KGJBQYYMHVIZFQ-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• IUPAC传统名: (3aS,6aR)-3-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• 别名: (3aS*,6aR*)-3-(3,4-dimethoxybenzyl)-N,N-dimethyl-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.046156142
• LogD (pH = 7.4): -0.046154834
• Log P: -0.04615482
• 摩尔折射率: 93.2837 cm^3
• 极化性: 37.507633 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.49
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 2