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3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
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ChemBase ID:
370927
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Molecular Formular:
C18H24N2O5S
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Molecular Mass:
380.45856
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Monoisotopic Mass:
380.14059288
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3cc4c(OCO4)cc3)C[C@H](C1)CC2)C
Canonical SMILES:
O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C18H24N2O5S/c1-26(22,23)19-9-14-2-5-15(11-19)20(10-14)18(21)7-4-13-3-6-16-17(8-13)25-12-24-16/h3,6,8,14-15H,2,4-5,7,9-12H2,1H3/t14-,15+/m0/s1
InChIKey:
IXBOBTBSJYKYGF-LSDHHAIUSA-N
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Cite this record
CBID:370927 http://www.chembase.cn/molecule-370927.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
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IUPAC Traditional name
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3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
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Synonyms
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(1R*,5R*)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-(methylsulfonyl)-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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5
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H Donor
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0
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LogD (pH = 5.5)
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0.4583443
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LogD (pH = 7.4)
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0.45834464
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Log P
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0.45834464
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Molar Refractivity
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95.0928 cm3
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Polarizability
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38.185238 Å3
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Polar Surface Area
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76.15 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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Log P
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2.01
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LOG S
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-3.69
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Polar Surface Area
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76.15 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent