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

• ChemBase ID: 767998
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-4-14-17(24)22-9-13(8-15(22)16(23)21-14)20-18(25)19-12-6-5-10(2)11(3)7-12/h5-7,13-15H,4,8-9H2,1-3H3,(H,21,23)(H2,19,20,25)/t13-,14-,15-/m0/s1
• InChIKey: AECGSDYVWQUUPZ-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.054014
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2209579
• LogD (pH = 7.4): 1.2208736
• Log P: 1.220959
• Molar Refractivity: 94.4413 cm^3
• Polarizability: 35.602474 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.05
• LOG S: -2.64
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2