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

• ChemBase ID: 544854
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccccc1OC
• InChI: InChI=1S/C19H28N4O3/c1-26-17-8-3-2-6-14(17)12-22-10-11-23-16(13-22)18(24)21-15(19(23)25)7-4-5-9-20/h2-3,6,8,15-16H,4-5,7,9-13,20H2,1H3,(H,21,24)/t15-,16+/m0/s1
• InChIKey: OULMGYKJDYWUBB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.364985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0345864
• LogD (pH = 7.4): -2.581224
• Log P: -0.14371045
• Molar Refractivity: 99.181 cm^3
• Polarizability: 38.96176 Å^3
• Polar Surface Area: 87.9 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.19
• LOG S: 0.96
• Polar Surface Area: 87.9 Å^2