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

• ChemBase编号: 740598
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O5S/c1-18(2)26(22,23)19-11-15-16(12-19)25-17(21)20(15)10-4-5-13-6-8-14(24-3)9-7-13/h6-9,15-16H,4-5,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: PZOVMQSNAKVWBL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[3-(4-methoxyphenyl)propyl]-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-methoxyphenyl)propyl]-N,N-dimethyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• 别名: (3aS*,6aR*)-3-[3-(4-methoxyphenyl)propyl]-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): 0.844745
• LogD (pH = 7.4): 0.8447463
• Log P: 0.8447463
• 摩尔折射率: 96.1765 cm^3
• 极化性: 38.616016 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.72
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4