(3S,4S)-4-propyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 710367
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cnc(c2sccc2)nc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-2-4-13-10-20(11-14(13)17(21)22)9-12-7-18-16(19-8-12)15-5-3-6-23-15/h3,5-8,13-14H,2,4,9-11H2,1H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: ULDFQYFCKACJFF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3874118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.044270273
• LogD (pH = 7.4): 0.042296115
• Log P: 0.045976438
• Molar Refractivity: 100.8665 cm^3
• Polarizability: 35.370678 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -5.96
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6