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

• ChemBase ID: 741148
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)C)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-3-5-14-17(25)23-9-11(8-15(23)16(24)21-14)20-18(26)22-13-7-4-6-12(19)10(13)2/h4,6-7,11,14-15H,3,5,8-9H2,1-2H3,(H,21,24)(H2,20,22,26)/t11-,14-,15-/m0/s1
• InChIKey: FKUWHHPQICVUGC-CQDKDKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea
• Synonyms: N-(3-chloro-2-methylphenyl)-N'-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.658705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7561482
• LogD (pH = 7.4): 1.7559389
• Log P: 1.7561508
• Molar Refractivity: 98.8059 cm^3
• Polarizability: 37.592266 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.58
• LOG S: -3.07
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2