(2S,4S)-N-ethyl-4-(5-methylthiophene-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 345222
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(sc2)C)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1csc(c1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-21-19(25)17-8-16(22-18(24)15-7-13(2)26-12-15)11-23(17)10-14-5-4-6-20-9-14/h4-7,9,12,16-17H,3,8,10-11H2,1-2H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: AQVVQRVSAXJZBB-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(5-methylthiophene-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(5-methylthiophene-3-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(5-methyl-3-thienyl)carbonyl]amino}-1-(pyridin-3-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.750375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7100491
• LogD (pH = 7.4): 1.3895217
• Log P: 1.410993
• Molar Refractivity: 102.534 cm^3
• Polarizability: 39.035496 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -2.16
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6