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(3S,7S)-5-[2-(ethylamino)pyrimidine-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

ChemBase ID: 410375
Molecular Formular: C20H22N4O4
Molecular Mass: 382.41308
Monoisotopic Mass: 382.1641052
SMILES and InChIs

SMILES:
[C@@]12(CN(C(=O)c3cnc(nc3)NCC)C[C@H]1COc1c(C2)cccc1)C(=O)O
Canonical SMILES:
CCNc1ncc(cn1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
InChI:
InChI=1S/C20H22N4O4/c1-2-21-19-22-8-14(9-23-19)17(25)24-10-15-11-28-16-6-4-3-5-13(16)7-20(15,12-24)18(26)27/h3-6,8-9,15H,2,7,10-12H2,1H3,(H,26,27)(H,21,22,23)/t15-,20+/m0/s1
InChIKey:
HEZTXAWPFIENNP-MGPUTAFESA-N

Cite this record

CBID:410375 http://www.chembase.cn/molecule-410375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,7S)-5-[2-(ethylamino)pyrimidine-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid
IUPAC Traditional name
(3S,7S)-5-[2-(ethylamino)pyrimidine-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid
Synonyms
(3aS*,10aS*)-2-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24389830 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.485393  H Acceptors
H Donor LogD (pH = 5.5) -0.9164208 
LogD (pH = 7.4) -2.2788706  Log P 0.946691 
Molar Refractivity 103.8098 cm3 Polarizability 38.476074 Å3
Polar Surface Area 104.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.9  LOG S -2.76 
Polar Surface Area 104.65 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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