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

• ChemBase ID: 583034
• Molecular Formular: C21H20ClN3O4
• Molecular Mass: 413.8542
• Monoisotopic Mass: 413.11423382
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Cl)cccc1)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O4/c22-16-4-2-1-3-15(16)19(27)23-13-10-18-20(28)24-17(21(29)25(18)11-13)9-12-5-7-14(26)8-6-12/h1-8,13,17-18,26H,9-11H2,(H,23,27)(H,24,28)/t13-,17-,18-/m0/s1
• InChIKey: YZMYOEPQGQZYIQ-KKXDTOCCSA-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]-2-chlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-chlorobenzamide
• Synonyms: 2-chloro-N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422051
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5748242
• LogD (pH = 7.4): 1.5708638
• Log P: 1.5748749
• Molar Refractivity: 106.7783 cm^3
• Polarizability: 41.005978 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: 1.22
• LOG S: -2.88
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4