(2S,4S)-N,N-diethyl-4-[2-(methylsulfanyl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 698622
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CSC)Cc1cnccc1
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)N(CC)CC)Cc1cccnc1
• InChI: InChI=1S/C18H28N4O2S/c1-4-21(5-2)18(24)16-9-15(20-17(23)13-25-3)12-22(16)11-14-7-6-8-19-10-14/h6-8,10,15-16H,4-5,9,11-13H2,1-3H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: MMDNJQJEJFNICN-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.343841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.556554
• LogD (pH = 7.4): 0.28983852
• Log P: 0.32457447
• Molar Refractivity: 101.8269 cm^3
• Polarizability: 39.648228 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -1.74
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8