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

• ChemBase ID: 586366
• Molecular Formular: C21H20N4O3S
• Molecular Mass: 408.4735
• Monoisotopic Mass: 408.12561152
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2)c1cccs1
• InChI: InChI=1S/C21H20N4O3S/c26-19-17-12-24(21(28)18-6-3-9-29-18)7-8-25(17)20(27)16(23-19)10-13-11-22-15-5-2-1-4-14(13)15/h1-6,9,11,16-17,22H,7-8,10,12H2,(H,23,26)/t16-,17+/m0/s1
• InChIKey: CQQJLMAVUYHTFL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.898407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3899866
• LogD (pH = 7.4): 1.3898661
• Log P: 1.3899882
• Molar Refractivity: 108.3301 cm^3
• Polarizability: 42.33247 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.64
• LOG S: -2.6
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3