3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase ID: 643776
• Molecular Formular: C19H27N5O3S
• Molecular Mass: 405.51438
• Monoisotopic Mass: 405.18346075
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(SC)ccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C19H27N5O3S/c1-28-14-6-4-5-12(9-14)21-19(27)22-13-10-16-17(25)23-15(7-2-3-8-20)18(26)24(16)11-13/h4-6,9,13,15-16H,2-3,7-8,10-11,20H2,1H3,(H,23,25)(H2,21,22,27)/t13-,15-,16-/m0/s1
• InChIKey: RQFVJPGAVMHPAX-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(methylsulfanyl)phenyl]urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[3-(methylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.163572
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.8558068
• LogD (pH = 7.4): -2.428281
• Log P: -0.12955739
• Molar Refractivity: 109.906 cm^3
• Polarizability: 42.16427 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.83
• LOG S: -1.47
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6