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

• ChemBase编号: 583722
• 分子式: C15H20ClN3O4S
• 平均质量: 373.855
• 单一同位素质量: 373.08630482
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1cc(Cl)ccc1)N(C)C
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H20ClN3O4S/c1-17(2)24(21,22)18-9-13-14(10-18)23-15(20)19(13)7-6-11-4-3-5-12(16)8-11/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: NYLWRHGAHPPASW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-N,N-dimethyl-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-N,N-dimethyl-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1618923
• LogD (pH = 7.4): 1.1618936
• Log P: 1.1618936
• 摩尔折射率: 89.9171 cm^3
• 极化性: 36.16329 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.28
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3