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

• ChemBase ID: 504376
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c1-12(24)17-20(27)23-10-9-22(11-16(23)18(25)21-17)19(26)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12,16-17,24H,9-11H2,1H3,(H,21,25)/t12-,16-,17+/m1/s1
• InChIKey: LWBUXIQDUQXVQH-JLZZUVOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08115819
• LogD (pH = 7.4): 0.08099977
• Log P: 0.081160285
• Molar Refractivity: 98.1474 cm^3
• Polarizability: 38.826405 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -1.42
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2