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(1S,5R)-6-(3,4-diethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
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ChemBase ID:
323366
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Molecular Formular:
C19H28N2O3
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Molecular Mass:
332.43722
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Monoisotopic Mass:
332.20999277
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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
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Cite this record
CBID:323366 http://www.chembase.cn/molecule-323366.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-6-(3,4-diethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
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IUPAC Traditional name
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(1S,5R)-6-(3,4-diethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
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Synonyms
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(1S*,5R*)-6-(3,4-diethoxybenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.80044246
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LogD (pH = 7.4)
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0.94827133
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Log P
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2.0867174
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Molar Refractivity
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95.2249 cm3
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Polarizability
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36.680622 Å3
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Polar Surface Area
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42.01 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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3.2
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LOG S
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-4.36
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Polar Surface Area
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42.01 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent