(2S,4S)-4-amino-N-(propan-2-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 576521
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: N1(C(=O)c2nc(sc2)CCC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C15H24N4O2S/c1-4-5-13-18-11(8-22-13)15(21)19-7-10(16)6-12(19)14(20)17-9(2)3/h8-10,12H,4-7,16H2,1-3H3,(H,17,20)/t10-,12-/m0/s1
• InChIKey: SQBRSAYTBBTKAH-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.324313
• LogD (pH = 7.4): -1.1222266
• Log P: 0.6153247
• Molar Refractivity: 85.6674 cm^3
• Polarizability: 33.18455 Å^3
• Polar Surface Area: 88.32 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: -0.92
• LOG S: -2.09
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5