(2S,4R)-4-amino-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 607349
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)c1nc(C(=O)N2CCCCC2)cnc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1c1cncc(n1)C(=O)N1CCCCC1)N)C
• InChI: InChI=1S/C18H28N6O2/c1-12(2)21-17(25)15-8-13(19)11-24(15)16-10-20-9-14(22-16)18(26)23-6-4-3-5-7-23/h9-10,12-13,15H,3-8,11,19H2,1-2H3,(H,21,25)/t13-,15+/m1/s1
• InChIKey: HXGTUTWDUJPXLV-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-isopropyl-1-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1918519
• LogD (pH = 7.4): -2.340702
• Log P: -0.19411469
• Molar Refractivity: 99.3607 cm^3
• Polarizability: 37.76751 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.09
• LOG S: -2.21
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4