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

• ChemBase ID: 469013
• Molecular Formular: C18H24FN5O3
• Molecular Mass: 377.4132632
• Monoisotopic Mass: 377.18631787
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(F)cc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN5O3/c19-11-4-6-12(7-5-11)21-18(27)22-13-9-15-16(25)23-14(3-1-2-8-20)17(26)24(15)10-13/h4-7,13-15H,1-3,8-10,20H2,(H,23,25)(H2,21,22,27)/t13-,14-,15-/m0/s1
• InChIKey: BGQPGQMUJFEKBM-KKUMJFAQSA-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-fluorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(4-fluorophenyl)urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(4-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.110096
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.3412776
• LogD (pH = 7.4): -2.9124959
• Log P: -0.63947767
• Molar Refractivity: 97.3635 cm^3
• Polarizability: 37.012794 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: 0.71
• LOG S: -1.07
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6