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

• ChemBase ID: 624101
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-19-18-12-16(23-21(28)22-15-9-5-2-6-10-15)13-25(18)20(27)17(24-19)11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2,(H,24,26)(H2,22,23,28)/t16-,17+,18-/m0/s1
• InChIKey: VPXNZFADMZTNFU-KSZLIROESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.018153
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.327919
• LogD (pH = 7.4): 1.3278275
• Log P: 1.3279201
• Molar Refractivity: 104.4539 cm^3
• Polarizability: 39.801575 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: 1.99
• LOG S: -2.32
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4