(3S,9aR)-3-[(2S)-butan-2-yl]-8-(cyclopropylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 595846
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(CC1CC1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CC1CC1)C
• InChI: InChI=1S/C15H25N3O2/c1-3-10(2)13-15(20)18-7-6-17(8-11-4-5-11)9-12(18)14(19)16-13/h10-13H,3-9H2,1-2H3,(H,16,19)/t10-,12+,13-/m0/s1
• InChIKey: ORNGDIWSWMVQTB-UHTWSYAYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.494654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4349583
• LogD (pH = 7.4): 0.27243993
• Log P: 0.7535909
• Molar Refractivity: 76.3316 cm^3
• Polarizability: 30.126507 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: 0.25
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3