N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-dichlorobenzamide

• ChemBase ID: 413422
• Molecular Formular: C21H19Cl2N3O4
• Molecular Mass: 448.29926
• Monoisotopic Mass: 447.07526146
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(cc(c1)Cl)Cl)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C21H19Cl2N3O4/c22-13-6-12(7-14(23)8-13)19(28)24-15-9-18-20(29)25-17(21(30)26(18)10-15)5-11-1-3-16(27)4-2-11/h1-4,6-8,15,17-18,27H,5,9-10H2,(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
• InChIKey: ZVKZITDJWXMPHK-SZMVWBNQSA-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]-3,5-dichlorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-dichlorobenzamide
• Synonyms: 3,5-dichloro-N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.245227
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1788456
• LogD (pH = 7.4): 2.1730845
• Log P: 2.1789196
• Molar Refractivity: 111.5831 cm^3
• Polarizability: 42.921238 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: 2.83
• LOG S: -3.76
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4