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

• ChemBase ID: 666110
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc3c(cc1)cccc3)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H23N3O4/c29-20-9-5-15(6-10-20)11-21-25(32)28-14-19(13-22(28)24(31)27-21)26-23(30)18-8-7-16-3-1-2-4-17(16)12-18/h1-10,12,19,21-22,29H,11,13-14H2,(H,26,30)(H,27,31)/t19-,21-,22-/m0/s1
• InChIKey: XHAQYZHZOCPJCC-BVSLBCMMSA-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]naphthalene-2-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]naphthalene-2-carboxamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4874735
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9602625
• LogD (pH = 7.4): 1.9568051
• Log P: 1.960307
• Molar Refractivity: 118.4237 cm^3
• Polarizability: 46.550377 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.31
• LOG S: -3.45
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4