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

• ChemBase ID: 407877
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C(=O)c1cc3c(cc1)cccc3)C2
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C26H25N3O3/c1-27-22(15-18-7-3-2-4-8-18)26(32)29-14-13-28(17-23(29)25(27)31)24(30)21-12-11-19-9-5-6-10-20(19)16-21/h2-12,16,22-23H,13-15,17H2,1H3/t22-,23+/m0/s1
• InChIKey: NLRYDUSGTKTWJK-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.349716
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5914977
• LogD (pH = 7.4): 2.5914977
• Log P: 2.5914977
• Molar Refractivity: 121.7006 cm^3
• Polarizability: 47.79449 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -2.31
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3