(3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 466963
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]([C@@H](C2)N(C)C)C(C)C)cc1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H28N2O2S/c1-13(2)16-11-19(12-17(16)18(3)4)10-14-6-8-15(9-7-14)22(5,20)21/h6-9,13,16-17H,10-12H2,1-5H3/t16-,17+/m0/s1
• InChIKey: JXBBCRKAIOWIHK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-1-[(4-methanesulfonylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[4-(methylsulfonyl)benzyl]pyrrolidin-3-amine

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): -0.8630996
• LogD (pH = 7.4): 0.91103154
• Log P: 1.9327089
• 摩尔折射率: 92.756 cm^3
• 极化性: 37.042206 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: 1.11
• LOG S: -1.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5