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

• ChemBase ID: 494446
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C18H25N5O3/c19-9-5-4-8-14-17(25)23-11-13(10-15(23)16(24)22-14)21-18(26)20-12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11,19H2,(H,22,24)(H2,20,21,26)/t13-,14-,15-/m0/s1
• InChIKey: UCZNTUMIYLVYMZ-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-phenylurea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenylurea
• Synonyms: N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-phenylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2181425
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.4840603
• LogD (pH = 7.4): -3.0575674
• Log P: -0.7341801
• Molar Refractivity: 97.1471 cm^3
• Polarizability: 37.282112 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: 0.27
• LOG S: -0.74
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6