(3R,4S)-1-[(6-methylquinolin-8-yl)sulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 624498
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C)cccn2)N1C[C@@H]([C@H](C1)CCC)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cc(C)cc2c1nccc2
• InChI: InChI=1S/C17H23N3O2S/c1-3-5-14-10-20(11-15(14)18)23(21,22)16-9-12(2)8-13-6-4-7-19-17(13)16/h4,6-9,14-15H,3,5,10-11,18H2,1-2H3/t14-,15-/m0/s1
• InChIKey: KRFRXKWJBQILOY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(6-methylquinolin-8-yl)sulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(6-methylquinolin-8-ylsulfonyl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(6-methylquinolin-8-yl)sulfonyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7591763
• LogD (pH = 7.4): 0.26122344
• Log P: 2.2173836
• 摩尔折射率: 91.1066 cm^3
• 极化性: 37.676445 Å^3
• 极化表面积: 76.29 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: 1
• Log P: 2.76
• LOG S: -2.98
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3