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

• ChemBase ID: 724438
• 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)Nc1cc(Cl)ccc1)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H23ClN4O3/c1-3-10(2)15-17(25)23-9-13(8-14(23)16(24)22-15)21-18(26)20-12-6-4-5-11(19)7-12/h4-7,10,13-15H,3,8-9H2,1-2H3,(H,22,24)(H2,20,21,26)/t10-,13-,14-,15-/m0/s1
• InChIKey: PHDIYMHECYKVPR-HJPIBITLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chlorophenyl)urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chlorophenyl)urea
• Synonyms: N-(3-chlorophenyl)-N'-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.731017
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6077001
• LogD (pH = 7.4): 1.6075227
• Log P: 1.6077024
• Molar Refractivity: 98.2363 cm^3
• Polarizability: 37.666096 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: 3.04
• LOG S: -3.03
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3