(2S,4S)-4-amino-1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 473697
• Molecular Formular: C15H26N6O2
• Molecular Mass: 322.40594
• Monoisotopic Mass: 322.2117241
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cn1c(cc(n1)C)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1nc(cc1N)C)N)CC
• InChI: InChI=1S/C15H26N6O2/c1-4-19(5-2)15(23)12-7-11(16)8-20(12)14(22)9-21-13(17)6-10(3)18-21/h6,11-12H,4-5,7-9,16-17H2,1-3H3/t11-,12-/m0/s1
• InChIKey: WGNNJZJYIOIVEW-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.6659 cm^3
• Polarizability: 33.544716 Å^3
• Polar Surface Area: 110.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.404865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8561363
• LogD (pH = 7.4): -3.631768
• Log P: -1.8935829

供应商提供(Chembridge)

• Polar Surface Area: 110.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.98
• LOG S: -2.02