(3S,7S,8aS)-7-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 665645
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(nn(c1)CC)C)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cn(nc1C)CC
• InChI: InChI=1S/C17H27N5O2/c1-4-6-14-17(24)22-10-13(7-15(22)16(23)19-14)18-8-12-9-21(5-2)20-11(12)3/h9,13-15,18H,4-8,10H2,1-3H3,(H,19,23)/t13-,14-,15-/m0/s1
• InChIKey: WSXYUUFDGFGKDF-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-propyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-{[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}-3-propyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-propylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.067241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7159736
• LogD (pH = 7.4): -1.0067089
• Log P: -0.0147690745
• Molar Refractivity: 102.015 cm^3
• Polarizability: 35.264637 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -1.33
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3