4-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 445123
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H]([C@H](C2)N(C)C)CCC)cc1)NC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H29N3O2S/c1-5-6-15-12-20(13-17(15)19(3)4)11-14-7-9-16(10-8-14)23(21,22)18-2/h7-10,15,17-18H,5-6,11-13H2,1-4H3/t15-,17-/m0/s1
• InChIKey: MCRBRQCLMNLVCS-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.313851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.478516
• LogD (pH = 7.4): -0.236348
• Log P: 1.7029713
• 摩尔折射率: 95.8594 cm^3
• 极化性: 38.174606 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6