(3S,4R)-1-(3-fluoro-4-methylbenzenesulfonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 643357
• 分子式: C16H25FN2O2S
• 平均质量: 328.4453032
• 单一同位素质量: 328.16207727
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)N(C)C)c1cc(c(cc1)C)F
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C16H25FN2O2S/c1-5-6-13-10-19(11-16(13)18(3)4)22(20,21)14-8-7-12(2)15(17)9-14/h7-9,13,16H,5-6,10-11H2,1-4H3/t13-,16-/m1/s1
• InChIKey: OYQHJOSIWATBFJ-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3695569
• LogD (pH = 7.4): 2.1436503
• Log P: 3.0180593
• 摩尔折射率: 87.471 cm^3
• 极化性: 34.41147 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.95
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4