3-{[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid

• ChemBase ID: 722782
• Molecular Formular: C15H22N2O6S2
• Molecular Mass: 390.47498
• Monoisotopic Mass: 390.09192843
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C15H22N2O6S2/c1-16(2)11-5-7-17(9-10(11)3-4-13(18)19)25(22,23)12-6-8-24-14(12)15(20)21/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m1/s1
• InChIKey: XXFQSYSJKROYQS-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-ylsulfonyl]thiophene-2-carboxylic acid
• Synonyms: 3-{[(3R*,4S*)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9571831
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.5467153
• LogD (pH = 7.4): -5.205978
• Log P: -2.2978952
• Molar Refractivity: 92.8903 cm^3
• Polarizability: 36.570465 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.04
• LOG S: -5.0
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 6