3-[(3R,4S)-1-(2-chloro-6-methylbenzenesulfonyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 624040
• 分子式: C17H25ClN2O4S
• 平均质量: 388.9094
• 单一同位素质量: 388.12235597
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1c(Cl)cccc1C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1c(C)cccc1Cl
• InChI: InChI=1S/C17H25ClN2O4S/c1-12-5-4-6-14(18)17(12)25(23,24)20-10-9-15(19(2)3)13(11-20)7-8-16(21)22/h4-6,13,15H,7-11H2,1-3H3,(H,21,22)/t13-,15+/m1/s1
• InChIKey: YOSSPDHFNJNRDF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-chloro-6-methylbenzenesulfonyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-chloro-6-methylbenzenesulfonyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2-chloro-6-methylphenyl)sulfonyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5443602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51562726
• LogD (pH = 7.4): -0.512765
• Log P: -0.5121977
• 摩尔折射率: 98.5902 cm^3
• 极化性: 39.055756 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.24
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5