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

• ChemBase编号: 463990
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)Cc1c(OC)cccc1)N(C)C
• Canonical SMILES: COc1ccccc1CN1C(=O)O[C@H]2[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N3O5S/c1-16(2)24(20,21)17-9-12-14(10-17)23-15(19)18(12)8-11-6-4-5-7-13(11)22-3/h4-7,12,14H,8-10H2,1-3H3/t12-,14+/m0/s1
• InChIKey: VWUQBJWDRUSUHG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-N,N-dimethyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• IUPAC传统名: (3aS,6aR)-3-[(2-methoxyphenyl)methyl]-N,N-dimethyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• 别名: (3aS*,6aR*)-3-(2-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11151513
• LogD (pH = 7.4): 0.11151643
• Log P: 0.111516446
• 摩尔折射率: 86.8205 cm^3
• 极化性: 34.95585 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.17
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 2