(2S,4S)-4-amino-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 357721
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)CCc1nc(sc1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1csc(n1)N)N)CC
• InChI: InChI=1S/C15H25N5O2S/c1-3-19(4-2)14(22)12-7-10(16)8-20(12)13(21)6-5-11-9-23-15(17)18-11/h9-10,12H,3-8,16H2,1-2H3,(H2,17,18)/t10-,12-/m0/s1
• InChIKey: WOTYOCSCDXQHOC-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.733288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7216427
• LogD (pH = 7.4): -2.4595597
• Log P: -0.72081184
• Molar Refractivity: 89.9996 cm^3
• Polarizability: 34.606644 Å^3
• Polar Surface Area: 105.55 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: -0.7
• LOG S: -2.39
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 6