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

• ChemBase ID: 840474
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H26N4O3/c23-11-4-3-10-18-22(29)26-13-12-25(14-19(26)20(27)24-18)21(28)17-9-5-7-15-6-1-2-8-16(15)17/h1-2,5-9,18-19H,3-4,10-14,23H2,(H,24,27)/t18-,19+/m0/s1
• InChIKey: GSVWJERMSXGDQH-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.343608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4442365
• LogD (pH = 7.4): -2.0199468
• Log P: 0.35510212
• Molar Refractivity: 109.4971 cm^3
• Polarizability: 43.406986 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: 1.33
• LOG S: -1.06
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 5