(3S,4R)-N-benzyl-3-(dimethylamino)-N-methyl-4-(propan-2-yl)pyrrolidine-1-sulfonamide

• ChemBase编号: 842322
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)N(Cc1ccccc1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C17H29N3O2S/c1-14(2)16-12-20(13-17(16)18(3)4)23(21,22)19(5)11-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3/t16-,17+/m0/s1
• InChIKey: GWLRRBBZSONLEJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-benzyl-3-(dimethylamino)-N-methyl-4-(propan-2-yl)pyrrolidine-1-sulfonamide
• IUPAC传统名: (3S,4R)-N-benzyl-3-(dimethylamino)-4-isopropyl-N-methylpyrrolidine-1-sulfonamide
• 别名: (3S*,4R*)-N-benzyl-3-(dimethylamino)-4-isopropyl-N-methyl-1-pyrrolidinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8917622
• LogD (pH = 7.4): 0.88106376
• Log P: 1.8056312
• 摩尔折射率: 95.1927 cm^3
• 极化性: 38.214966 Å^3
• 极化表面积: 43.86 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: 1.66
• LOG S: -2.08
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4