(3S,4R)-1-(2-fluoro-5-methylbenzenesulfonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 763847
• 分子式: C20H25FN2O2S
• 平均质量: 376.4881032
• 单一同位素质量: 376.16207727
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1cc(C)ccc1F
• InChI: InChI=1S/C20H25FN2O2S/c1-14-5-8-16(9-6-14)17-12-23(13-19(17)22(3)4)26(24,25)20-11-15(2)7-10-18(20)21/h5-11,17,19H,12-13H2,1-4H3/t17-,19+/m0/s1
• InChIKey: LTOLKWFLBSJMRV-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5794009
• LogD (pH = 7.4): 3.2892294
• Log P: 3.7761474
• 摩尔折射率: 103.4052 cm^3
• 极化性: 40.224335 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3