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

• ChemBase ID: 818275
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O3/c19-13-6-2-1-5-12(13)17(25)22-9-10-23-15(11-22)16(24)21-14(18(23)26)7-3-4-8-20/h1-2,5-6,14-15H,3-4,7-11,20H2,(H,21,24)/t14-,15+/m0/s1
• InChIKey: JJNFHJWJRDRZON-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.734357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8287623
• LogD (pH = 7.4): -2.3794239
• Log P: -0.3263049
• Molar Refractivity: 97.8517 cm^3
• Polarizability: 37.859066 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -0.66
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5