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(1S,5R)-6-(3,4-diethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

ChemBase ID: 323366
Molecular Formular: C19H28N2O3
Molecular Mass: 332.43722
Monoisotopic Mass: 332.20999277
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(c(cc2)OCC)OCC)[C@H]2CN(C[C@@H](C1)CC2)C
Canonical SMILES:
CCOc1cc(ccc1OCC)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
InChI:
InChI=1S/C19H28N2O3/c1-4-23-17-9-7-15(10-18(17)24-5-2)19(22)21-12-14-6-8-16(21)13-20(3)11-14/h7,9-10,14,16H,4-6,8,11-13H2,1-3H3/t14-,16+/m0/s1
InChIKey:
AAUVEYYNIQXKLY-GOEBONIOSA-N

Cite this record

CBID:323366 http://www.chembase.cn/molecule-323366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-6-(3,4-diethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1S,5R)-6-(3,4-diethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1S*,5R*)-6-(3,4-diethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.80044246  LogD (pH = 7.4) 0.94827133 
Log P 2.0867174  Molar Refractivity 95.2249 cm3
Polarizability 36.680622 Å3 Polar Surface Area 42.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.2  LOG S -4.36 
Polar Surface Area 42.01 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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