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

• ChemBase ID: 435045
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(CC2)CCC(C)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)CCC(C)C)C
• InChI: InChI=1S/C16H29N3O2/c1-5-12(4)14-16(21)19-9-8-18(7-6-11(2)3)10-13(19)15(20)17-14/h11-14H,5-10H2,1-4H3,(H,17,20)/t12-,13+,14-/m0/s1
• InChIKey: WWGYJSAMPMSVRA-MJBXVCDLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6485195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8008617
• LogD (pH = 7.4): 0.9516189
• Log P: 1.5839317
• Molar Refractivity: 82.8118 cm^3
• Polarizability: 32.688103 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -0.09
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3