(2S,4S)-4-amino-N,N-diethyl-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 562123
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1n2c(=NCC2)sc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1csc2=NCCn12)N)CC
• InChI: InChI=1S/C16H25N5O2S/c1-3-19(4-2)15(23)13-7-11(17)9-21(13)14(22)8-12-10-24-16-18-5-6-20(12)16/h10-11,13H,3-9,17H2,1-2H3/t11-,13-/m0/s1
• InChIKey: MBOOZQHOVJNROD-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-N,N-diethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.786311
• LogD (pH = 7.4): -2.9699376
• Log P: -1.2141818
• Molar Refractivity: 96.1402 cm^3
• Polarizability: 36.69701 Å^3
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.406702
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.93
• LOG S: -2.28
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1