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

• ChemBase ID: 504147
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cnccc1)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccnc1
• InChI: InChI=1S/C20H20N4O4/c25-15-5-3-12(4-6-15)8-16-20(28)24-11-14(9-17(24)19(27)23-16)22-18(26)13-2-1-7-21-10-13/h1-7,10,14,16-17,25H,8-9,11H2,(H,22,26)(H,23,27)/t14-,16-,17-/m0/s1
• InChIKey: FJHSXACPZSQEFU-XIRDDKMYSA-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]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]pyridine-3-carboxamide
• Synonyms: N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.469344
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.25196943
• LogD (pH = 7.4): -0.2505421
• Log P: -0.24684216
• Molar Refractivity: 99.8166 cm^3
• Polarizability: 38.213135 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.38
• LOG S: -1.87
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 4