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

• ChemBase ID: 559747
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-2-6-13-16(23)21-10-12(9-14(21)15(22)20-13)19-17(24)18-11-7-4-3-5-8-11/h3-5,7-8,12-14H,2,6,9-10H2,1H3,(H,20,22)(H2,18,19,24)/t12-,13-,14-/m0/s1
• InChIKey: OMLNPMADXZURNA-IHRRRGAJSA-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-phenylurea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenylurea
• Synonyms: N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-phenylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.071534
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6386838
• LogD (pH = 7.4): 0.63860285
• Log P: 0.6386848
• Molar Refractivity: 88.9599 cm^3
• Polarizability: 33.918842 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: 1.63
• LOG S: -2.13
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 2