3-[(3R,4S)-4-(dimethylamino)-1-[4-(methylsulfanyl)benzenesulfonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 614104
• 分子式: C17H26N2O4S2
• 平均质量: 386.52934
• 单一同位素质量: 386.13339932
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)S(=O)(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C17H26N2O4S2/c1-18(2)16-10-11-19(12-13(16)4-9-17(20)21)25(22,23)15-7-5-14(24-3)6-8-15/h5-8,13,16H,4,9-12H2,1-3H3,(H,20,21)/t13-,16+/m1/s1
• InChIKey: DSCKLQASZBPKTF-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(methylsulfanyl)benzenesulfonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(methylsulfanyl)benzenesulfonyl]piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[4-(methylthio)phenyl]sulfonyl}piperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5561798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0049824
• LogD (pH = 7.4): -1.0020127
• Log P: -1.0014474
• 摩尔折射率: 101.5031 cm^3
• 极化性: 40.23974 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.25
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6