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

• ChemBase ID: 688010
• Molecular Formular: C18H24ClN5O3
• Molecular Mass: 393.86786
• Monoisotopic Mass: 393.15676733
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(Cl)cccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN5O3/c19-12-5-1-2-6-13(12)23-18(27)21-11-9-15-16(25)22-14(7-3-4-8-20)17(26)24(15)10-11/h1-2,5-6,11,14-15H,3-4,7-10,20H2,(H,22,25)(H2,21,23,27)/t11-,14-,15-/m0/s1
• InChIKey: FWMXVOQZLFULBH-CQDKDKBSSA-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-(2-chlorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2-chlorophenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(2-chlorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.710882
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.8791323
• LogD (pH = 7.4): -2.428335
• Log P: -0.3829842
• Molar Refractivity: 101.9519 cm^3
• Polarizability: 39.20778 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.72
• LOG S: -1.25
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6