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

• ChemBase ID: 575357
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CC(C)C)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccs1)C
• InChI: InChI=1S/C16H21N3O3S/c1-10(2)8-11-15(21)19-6-5-18(9-12(19)14(20)17-11)16(22)13-4-3-7-23-13/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,17,20)/t11-,12-/m1/s1
• InChIKey: BKAAAERACBWFMC-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-3-(2-methylpropyl)-8-(thiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-3-(2-methylpropyl)-8-(thiophene-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-3-isobutyl-8-(2-thienylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.884493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8890084
• LogD (pH = 7.4): 0.88888395
• Log P: 0.88901
• Molar Refractivity: 86.2982 cm^3
• Polarizability: 33.138103 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -1.61
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2