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

• ChemBase ID: 743783
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)OCc1ccccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O)OCc1ccccc1
• InChI: InChI=1S/C22H23N3O5/c26-17-8-6-14(7-9-17)10-18-21(28)25-12-16(11-19(25)20(27)24-18)23-22(29)30-13-15-4-2-1-3-5-15/h1-9,16,18-19,26H,10-13H2,(H,23,29)(H,24,27)/t16-,18-,19-/m0/s1
• InChIKey: IVKBGHRTSQIAOF-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.481152
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4603752
• LogD (pH = 7.4): 1.4568722
• Log P: 1.4604201
• Molar Refractivity: 107.5392 cm^3
• Polarizability: 41.841717 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.83
• LOG S: -3.25
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 6