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

• ChemBase ID: 606011
• Molecular Formular: C18H20F3N3O4
• Molecular Mass: 399.3643096
• Monoisotopic Mass: 399.1405908
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H20F3N3O4/c1-2-3-13-17(27)24-9-8-23(10-14(24)15(25)22-13)16(26)11-4-6-12(7-5-11)28-18(19,20)21/h4-7,13-14H,2-3,8-10H2,1H3,(H,22,25)/t13-,14+/m0/s1
• InChIKey: MMQUFRXNVVLIAZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.795535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.120219
• LogD (pH = 7.4): 2.1200664
• Log P: 2.1202211
• Molar Refractivity: 87.93 cm^3
• Polarizability: 34.56874 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -2.21
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2