(2S,4S)-4-amino-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 557767
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc2c(nc(s2)N)c(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(C)c2c(c1)sc(n2)N)N)CC
• InChI: InChI=1S/C18H25N5O2S/c1-4-22(5-2)17(25)13-8-12(19)9-23(13)16(24)11-6-10(3)15-14(7-11)26-18(20)21-15/h6-7,12-13H,4-5,8-9,19H2,1-3H3,(H2,20,21)/t12-,13-/m0/s1
• InChIKey: LYZGJXMYRLHQLU-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.779058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9957757
• LogD (pH = 7.4): -0.76259404
• Log P: 0.9753927
• Molar Refractivity: 102.6745 cm^3
• Polarizability: 39.93756 Å^3
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.24
• LOG S: -3.04
• Polar Surface Area: 105.55 Å^2
• Rotatable Bonds: 4