(3S,4R)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 692673
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C17H24N4O2S/c1-13-5-7-14(8-6-13)15-9-21(10-16(15)19(2)3)24(22,23)17-11-20(4)12-18-17/h5-8,11-12,15-16H,9-10H2,1-4H3/t15-,16+/m0/s1
• InChIKey: OLIGZJCTOVBMQN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(1-methylimidazol-4-ylsulfonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37776157
• LogD (pH = 7.4): 1.3327861
• Log P: 1.8196876
• 摩尔折射率: 96.3126 cm^3
• 极化性: 37.400448 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3