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

• ChemBase ID: 656351
• 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)Nc1ccc(SC)cc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C19H27N5O3S/c1-28-14-7-5-12(6-8-14)21-19(27)22-13-10-16-17(25)23-15(4-2-3-9-20)18(26)24(16)11-13/h5-8,13,15-16H,2-4,9-11,20H2,1H3,(H,23,25)(H2,21,22,27)/t13-,15-,16-/m0/s1
• InChIKey: BYOLVKXXVMPCFJ-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-[4-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(methylsulfanyl)phenyl]urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[4-(methylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.17132
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.8558116
• LogD (pH = 7.4): -2.4284246
• Log P: -0.12578432
• Molar Refractivity: 109.906 cm^3
• Polarizability: 42.163124 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