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2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
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ChemBase ID:
320309
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Molecular Formular:
C19H29N3O2
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Molecular Mass:
331.45246
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Monoisotopic Mass:
331.22597718
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SMILES and InChIs
SMILES:
N1(CC(=O)N(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC(=O)N(C)C
InChI:
InChI=1S/C19H29N3O2/c1-20(2)19(23)14-22-12-16-4-7-17(22)13-21(11-16)10-15-5-8-18(24-3)9-6-15/h5-6,8-9,16-17H,4,7,10-14H2,1-3H3/t16-,17+/m0/s1
InChIKey:
RTKCAVNFXGYXCA-DLBZAZTESA-N
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Cite this record
CBID:320309 http://www.chembase.cn/molecule-320309.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
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IUPAC Traditional name
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2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
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Synonyms
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2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide
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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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-1.853822
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LogD (pH = 7.4)
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-0.13590308
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Log P
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1.2925699
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Molar Refractivity
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96.6356 cm3
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Polarizability
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37.74638 Å3
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Polar Surface Area
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36.02 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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1.35
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LOG S
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-2.77
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Polar Surface Area
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36.02 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