(3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 692526
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H28N2O2S/c1-16-5-9-18(10-6-16)20-14-23(15-21(20)22(2)3)13-17-7-11-19(12-8-17)26(4,24)25/h5-12,20-21H,13-15H2,1-4H3/t20-,21+/m0/s1
• InChIKey: JREGTKKUTTXBRU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(methylsulfonyl)benzyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41437396
• LogD (pH = 7.4): 2.179452
• Log P: 2.8483465
• 摩尔折射率: 108.7426 cm^3
• 极化性: 42.807144 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5