(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 678720
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)c1c(onc1C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H25N3O3S/c1-12-6-8-15(9-7-12)16-10-21(11-17(16)20(4)5)25(22,23)18-13(2)19-24-14(18)3/h6-9,16-17H,10-11H2,1-5H3/t16-,17+/m0/s1
• InChIKey: MZYFMOUYAXYHCK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3812474
• LogD (pH = 7.4): 1.3285831
• Log P: 1.815501
• 摩尔折射率: 99.3308 cm^3
• 极化性: 38.34194 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.04
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3