(3S,9aR)-3-[(2S)-butan-2-yl]-8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 531117
• Molecular Formular: C21H26ClN5O2
• Molecular Mass: 415.91644
• Monoisotopic Mass: 415.17750278
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1cn(nc1)c1cc(Cl)ccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H26ClN5O2/c1-3-14(2)19-21(29)26-8-7-25(13-18(26)20(28)24-19)11-15-10-23-27(12-15)17-6-4-5-16(22)9-17/h4-6,9-10,12,14,18-19H,3,7-8,11,13H2,1-2H3,(H,24,28)/t14-,18+,19-/m0/s1
• InChIKey: UIOZSZVXJRLYQS-KYNGSXCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-[(2S)-butan-2-yl]-8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-[(2S)-butan-2-yl]-8-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-8-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(1S)-1-methylpropyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -2.3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.5400668
• LogD (pH = 7.4): 2.3553915
• Log P: 2.3873498
• Molar Refractivity: 112.1687 cm^3
• Polarizability: 43.864162 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.031966
• H Acceptors: 4