N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide

• ChemBase ID: 577158
• Molecular Formular: C27H25N3O4
• Molecular Mass: 455.5051
• Monoisotopic Mass: 455.1845063
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)c1ccccc1)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H25N3O4/c31-22-12-6-17(7-13-22)14-23-27(34)30-16-21(15-24(30)26(33)29-23)28-25(32)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-13,21,23-24,31H,14-16H2,(H,28,32)(H,29,33)/t21-,23+,24-/m0/s1
• InChIKey: UGRONPGNAUAZRW-QTJGBDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide
• Synonyms: N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.486421
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.618011
• LogD (pH = 7.4): 2.614546
• Log P: 2.6180556
• Molar Refractivity: 127.1097 cm^3
• Polarizability: 49.99163 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.02
• LOG S: -3.73
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5