(2S)-2-(methoxymethyl)-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 628632
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C14H20N2O2S/c1-18-10-12-6-4-8-16(12)14(17)15-11-5-3-7-13(9-11)19-2/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,15,17)/t12-/m0/s1
• InChIKey: KCVZUOXBHHIUAI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-[3-(methylthio)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 80.4047 cm^3
• Polarizability: 30.399387 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.162394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.371569
• LogD (pH = 7.4): 2.3715682
• Log P: 2.371569

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 1.46
• LOG S: -2.49