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N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-methoxybenzamide

ChemBase ID: 460178
Molecular Formular: C18H21N3O4
Molecular Mass: 343.37704
Monoisotopic Mass: 343.15320617
SMILES and InChIs

SMILES:
N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1cc(OC)ccc1)C2)CCC3
Canonical SMILES:
COc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
InChI:
InChI=1S/C18H21N3O4/c1-25-13-5-2-4-11(8-13)16(22)19-12-9-15-18(24)20-7-3-6-14(20)17(23)21(15)10-12/h2,4-5,8,12,14-15H,3,6-7,9-10H2,1H3,(H,19,22)/t12-,14+,15-/m0/s1
InChIKey:
GOGIVLFNYVWRQE-CFVMTHIKSA-N

Cite this record

CBID:460178 http://www.chembase.cn/molecule-460178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-methoxybenzamide
IUPAC Traditional name
N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-methoxybenzamide
Synonyms
N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-3-methoxybenzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 32296013 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 14.685608  H Acceptors
H Donor LogD (pH = 5.5) -0.26693663 
LogD (pH = 7.4) -0.26693648  Log P -0.26693648 
Molar Refractivity 89.5259 cm3 Polarizability 34.394756 Å3
Polar Surface Area 78.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.97  LOG S -1.29 
Polar Surface Area 78.95 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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