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

• ChemBase ID: 824768
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(nn(c1)CC)C)COCc1ccccc1
• Canonical SMILES: CCn1cc(c(n1)C)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-3-26-11-17(15(2)25-26)10-23-18-9-20-21(28)24-19(22(29)27(20)12-18)14-30-13-16-7-5-4-6-8-16/h4-8,11,18-20,23H,3,9-10,12-14H2,1-2H3,(H,24,28)/t18-,19-,20-/m0/s1
• InChIKey: KQYIGXBPMJJJBJ-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.714908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3622847
• LogD (pH = 7.4): -0.65313905
• Log P: 0.33882952
• Molar Refractivity: 123.7975 cm^3
• Polarizability: 43.69792 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -2.12
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7