(3S,7S,8aS)-3-(4-aminobutyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 726992
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc(cs1)c1ccccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H27N5O2S/c22-9-5-4-8-16-21(28)26-12-15(10-18(26)20(27)25-16)23-11-19-24-17(13-29-19)14-6-2-1-3-7-14/h1-3,6-7,13,15-16,18,23H,4-5,8-12,22H2,(H,25,27)/t15-,16-,18-/m0/s1
• InChIKey: VQZMEOSQAKCMRI-BQFCYCMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-(4-aminobutyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-(4-aminobutyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-(4-aminobutyl)-7-{[(4-phenyl-1,3-thiazol-2-yl)methyl]amino}hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.235098
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1514535
• LogD (pH = 7.4): -2.1509998
• Log P: 0.4679888
• Molar Refractivity: 111.2583 cm^3
• Polarizability: 45.16017 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.15
• LOG S: -1.05
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 8