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(1S,5R)-6-(cyclopropylmethyl)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
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ChemBase ID:
470663
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Molecular Formular:
C22H30N2O4
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Molecular Mass:
386.4846
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Monoisotopic Mass:
386.22055745
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SMILES and InChIs
SMILES:
N1(C(=O)[C@@H]2CN(Cc3c(cc4c(c3)OCCCO4)OC)C[C@H]1CC2)CC1CC1
Canonical SMILES:
COc1cc2OCCCOc2cc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
InChI:
InChI=1S/C22H30N2O4/c1-26-19-10-21-20(27-7-2-8-28-21)9-17(19)13-23-12-16-5-6-18(14-23)24(22(16)25)11-15-3-4-15/h9-10,15-16,18H,2-8,11-14H2,1H3/t16-,18+/m0/s1
InChIKey:
BUIUBMBSXSQIQM-FUHWJXTLSA-N
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Cite this record
CBID:470663 http://www.chembase.cn/molecule-470663.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-6-(cyclopropylmethyl)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
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IUPAC Traditional name
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(1S,5R)-6-(cyclopropylmethyl)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
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Synonyms
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(1S*,5R*)-6-(cyclopropylmethyl)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
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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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0.09432506
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LogD (pH = 7.4)
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1.6254753
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Log P
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1.8683106
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Molar Refractivity
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106.3734 cm3
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Polarizability
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41.648228 Å3
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Polar Surface Area
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51.24 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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5
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H Donor
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0
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Log P
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2.38
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LOG S
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-4.05
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Polar Surface Area
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51.24 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