(2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-N,N-diethyl-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 327685
• Molecular Formular: C18H29N5O2S
• Molecular Mass: 379.52016
• Monoisotopic Mass: 379.20419619
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CSC)Cc1c(nccc1)N
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)N(CC)CC)Cc1cccnc1N
• InChI: InChI=1S/C18H29N5O2S/c1-4-22(5-2)18(25)15-9-14(21-16(24)12-26-3)11-23(15)10-13-7-6-8-20-17(13)19/h6-8,14-15H,4-5,9-12H2,1-3H3,(H2,19,20)(H,21,24)/t14-,15+/m1/s1
• InChIKey: NTAYDNYVWZGXAO-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8873
• LogD (pH = 7.4): 0.05741135
• Log P: 0.09010605
• Molar Refractivity: 106.8408 cm^3
• Polarizability: 40.795647 Å^3
• Polar Surface Area: 91.56 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: -0.25
• LOG S: -3.06
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 8