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

• ChemBase ID: 324804
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(C(=O)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC(C)C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)10-14-19(25)22-9-8-21(11-15(22)17(23)20-14)18(24)13-6-4-5-7-16(13)26-3/h4-7,12,14-15H,8-11H2,1-3H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: DTKJQAVVVRNDRZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.011812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8184561
• LogD (pH = 7.4): 0.8183633
• Log P: 0.81845737
• Molar Refractivity: 95.8715 cm^3
• Polarizability: 36.943848 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -1.48
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2