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

ChemBase ID: 341345
Molecular Formular: C20H19ClN4O5
Molecular Mass: 430.84166
Monoisotopic Mass: 430.10439741
SMILES and InChIs

SMILES:
N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(Oc3ccc(Cl)cc3)nccc1)C2)CO
Canonical SMILES:
OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cccnc1Oc1ccc(cc1)Cl
InChI:
InChI=1S/C20H19ClN4O5/c21-11-3-5-13(6-4-11)30-19-14(2-1-7-22-19)17(27)23-12-8-16-18(28)24-15(10-26)20(29)25(16)9-12/h1-7,12,15-16,26H,8-10H2,(H,23,27)(H,24,28)/t12-,15-,16-/m0/s1
InChIKey:
LXKIHTCDCMBTRX-RCBQFDQVSA-N

Cite this record

CBID:341345 http://www.chembase.cn/molecule-341345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
IUPAC Traditional name
N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
Synonyms
2-(4-chlorophenoxy)-N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]nicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.981653  H Acceptors
H Donor LogD (pH = 5.5) 0.0522567 
LogD (pH = 7.4) 0.051269393  Log P 0.05227621 
Molar Refractivity 106.1195 cm3 Polarizability 40.92961 Å3
Polar Surface Area 120.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.42  LOG S -2.81 
Polar Surface Area 120.86 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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