2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 681802
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: C(=O)(C(N(CCN1CCCC1)C)c1ccc(SC)cc1)O
• Canonical SMILES: CSc1ccc(cc1)C(C(=O)O)N(CCN1CCCC1)C
• InChI: InChI=1S/C16H24N2O2S/c1-17(11-12-18-9-3-4-10-18)15(16(19)20)13-5-7-14(21-2)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20)
• InChIKey: JTVZCISHRIOUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: {methyl[2-(pyrrolidin-1-yl)ethyl]amino}[4-(methylsulfanyl)phenyl]acetic acid
• Synonyms: [methyl(2-pyrrolidin-1-ylethyl)amino][4-(methylthio)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4875499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46475056
• LogD (pH = 7.4): -0.08277345
• Log P: -0.08410385
• Molar Refractivity: 88.7496 cm^3
• Polarizability: 34.614788 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -6.25
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7