(2S,4S)-N-ethyl-1-[3-(methylsulfanyl)propanoyl]-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 770654
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cnccc1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O3S/c1-3-20-18(25)15-10-14(12-22(15)17(24)6-8-26-2)21-16(23)9-13-5-4-7-19-11-13/h4-5,7,11,14-15H,3,6,8-10,12H2,1-2H3,(H,20,25)(H,21,23)/t14-,15-/m0/s1
• InChIKey: XWWFUEXHPNASFM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[3-(methylsulfanyl)propanoyl]-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[3-(methylsulfanyl)propanoyl]-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[3-(methylthio)propanoyl]-4-[(pyridin-3-ylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5556222
• LogD (pH = 7.4): -0.47572684
• Log P: -0.47457984
• Molar Refractivity: 101.1631 cm^3
• Polarizability: 39.358757 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.98
• LOG S: -1.13
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 8