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propyl (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

ChemBase ID: 320510
Molecular Formular: C20H26N2O4
Molecular Mass: 358.43144
Monoisotopic Mass: 358.18925732
SMILES and InChIs

SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)OCCC
Canonical SMILES:
CCCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C20H26N2O4/c1-2-9-24-20(23)22-11-15(14-3-4-16-17(10-14)26-12-25-16)19-18(22)13-5-7-21(19)8-6-13/h3-4,10,13,15,18-19H,2,5-9,11-12H2,1H3/t15-,18+,19+/m0/s1
InChIKey:
QONUDEKGTLWVIW-KFKAGJAMSA-N

Cite this record

CBID:320510 http://www.chembase.cn/molecule-320510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
IUPAC Traditional name
propyl (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
Synonyms
propyl (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11016984 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.23274481  LogD (pH = 7.4) 1.9551982 
Log P 2.475897  Molar Refractivity 95.9707 cm3
Polarizability 37.988033 Å3 Polar Surface Area 51.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.27  LOG S -3.6 
Polar Surface Area 51.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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