(2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 555347
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSCC1CC1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)CSCC1CC1
• InChI: InChI=1S/C19H28N4O2S/c1-2-21-19(25)17-8-16(22-18(24)13-26-12-14-5-6-14)11-23(17)10-15-4-3-7-20-9-15/h3-4,7,9,14,16-17H,2,5-6,8,10-13H2,1H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: WWBSTCXPYDKCEH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-({[(cyclopropylmethyl)thio]acetyl}amino)-N-ethyl-1-(pyridin-3-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22415802
• LogD (pH = 7.4): 0.4025941
• Log P: 0.42088977
• Molar Refractivity: 104.1728 cm^3
• Polarizability: 40.763706 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -1.89
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9