(3R,9aR)-8-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 399852
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H24ClN3O2/c1-12(2)8-15-18(24)22-7-6-21(11-16(22)17(23)20-15)10-13-4-3-5-14(19)9-13/h3-5,9,12,15-16H,6-8,10-11H2,1-2H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: QCBYFJVUJJZQRG-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-8-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-8-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-8-(3-chlorobenzyl)-3-isobutyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.706366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4311574
• LogD (pH = 7.4): 2.19579
• Log P: 2.2235777
• Molar Refractivity: 93.884 cm^3
• Polarizability: 36.788464 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -1.49
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3