N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide

• ChemBase ID: 533734
• 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)c1c(Cl)cccc1Cl)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C21H19Cl2N3O4/c22-14-2-1-3-15(23)18(14)20(29)24-12-9-17-19(28)25-16(21(30)26(17)10-12)8-11-4-6-13(27)7-5-11/h1-7,12,16-17,27H,8-10H2,(H,24,29)(H,25,28)/t12-,16+,17-/m0/s1
• InChIKey: CJPCCZFPRDHCFU-VUCTXSBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,6-dichlorobenzamide
• Synonyms: 2,6-dichloro-N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.250024
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1788466
• LogD (pH = 7.4): 2.173144
• Log P: 2.1789196
• Molar Refractivity: 111.5831 cm^3
• Polarizability: 42.951153 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: 1.17
• LOG S: -3.1
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4