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

• ChemBase ID: 838374
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(CC2)CCC(C)C)[C@@H](O)C
• Canonical SMILES: CC(CCN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)[C@@H](O)C)C
• InChI: InChI=1S/C14H25N3O3/c1-9(2)4-5-16-6-7-17-11(8-16)13(19)15-12(10(3)18)14(17)20/h9-12,18H,4-8H2,1-3H3,(H,15,19)/t10-,11+,12+/m0/s1
• InChIKey: ZZRMQHOTHFUXTM-QJPTWQEYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.138608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7632446
• LogD (pH = 7.4): -1.010857
• Log P: -0.37846714
• Molar Refractivity: 75.1777 cm^3
• Polarizability: 29.657967 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: 0.92
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3