(2S)-2-(methoxymethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 724384
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C16H19N3O2S/c1-21-9-14-6-3-7-19(14)16(20)18-13-5-2-4-12(8-13)15-10-22-11-17-15/h2,4-5,8,10-11,14H,3,6-7,9H2,1H3,(H,18,20)/t14-/m0/s1
• InChIKey: FAGRZDBQNJJMAC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4351532
• LogD (pH = 7.4): 2.4352188
• Log P: 2.4352202
• Molar Refractivity: 87.6184 cm^3
• Polarizability: 34.233307 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.1
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4