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

• ChemBase ID: 727595
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)OC)C2)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H23N3O5/c1-30-17-8-4-14(5-9-17)20(27)23-15-11-19-21(28)24-18(22(29)25(19)12-15)10-13-2-6-16(26)7-3-13/h2-9,15,18-19,26H,10-12H2,1H3,(H,23,27)(H,24,28)/t15-,18-,19-/m0/s1
• InChIKey: NEHWWWQXZLKVMI-SNRMKQJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.478325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.81311363
• LogD (pH = 7.4): 0.80959034
• Log P: 0.813159
• Molar Refractivity: 108.4367 cm^3
• Polarizability: 41.61841 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.34
• LOG S: -2.27
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4