(3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 700623
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1nc[nH]c1
• InChI: InChI=1S/C21H27N5O4/c1-29-12-15-7-14(3-4-19(15)30-2)10-25-5-6-26-18(11-25)20(27)24-17(21(26)28)8-16-9-22-13-23-16/h3-4,7,9,13,17-18H,5-6,8,10-12H2,1-2H3,(H,22,23)(H,24,27)/t17-,18+/m0/s1
• InChIKey: GWFKTXHCEHQHBH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S*,9aR*)-3-(1H-imidazol-4-ylmethyl)-8-[4-methoxy-3-(methoxymethyl)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.712675
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.191029
• LogD (pH = 7.4): -0.45328486
• Log P: -0.34879196
• Molar Refractivity: 110.4319 cm^3
• Polarizability: 42.721912 Å^3
• Polar Surface Area: 99.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.29
• LOG S: -0.26
• Polar Surface Area: 99.79 Å^2
• Rotatable Bonds: 5