(2S,4S)-4-amino-N-(propan-2-yl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 470021
• Molecular Formular: C15H26N4OS
• Molecular Mass: 310.45814
• Monoisotopic Mass: 310.18273247
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1nc(cs1)C(C)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)Cc1scc(n1)C(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C15H26N4OS/c1-9(2)12-8-21-14(18-12)7-19-6-11(16)5-13(19)15(20)17-10(3)4/h8-11,13H,5-7,16H2,1-4H3,(H,17,20)/t11-,13-/m0/s1
• InChIKey: LMWCQKRCGLISJR-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.266356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9312384
• LogD (pH = 7.4): -0.88400817
• Log P: 1.0527682
• Molar Refractivity: 85.1616 cm^3
• Polarizability: 33.655807 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.44
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5