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(1R,2S,9R)-11-[6-(methoxymethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
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ChemBase ID:
420308
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Molecular Formular:
C17H24N4O2
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Molecular Mass:
316.39806
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Monoisotopic Mass:
316.18992603
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SMILES and InChIs
SMILES:
N12[C@H]([C@H]3CN(c4cc(ncn4)COC)C[C@H](C2)C3)CCCC1=O
Canonical SMILES:
COCc1ncnc(c1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
InChI:
InChI=1S/C17H24N4O2/c1-23-10-14-6-16(19-11-18-14)20-7-12-5-13(9-20)15-3-2-4-17(22)21(15)8-12/h6,11-13,15H,2-5,7-10H2,1H3/t12?,13?,15-/m0/s1
InChIKey:
RVZHSDUZLNVUFD-PIMMBPRGSA-N
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Cite this record
CBID:420308 http://www.chembase.cn/molecule-420308.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2S,9R)-11-[6-(methoxymethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
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IUPAC Traditional name
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(1R,2S,9R)-11-[6-(methoxymethyl)pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
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Synonyms
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(5R,11aS)-3-[6-(methoxymethyl)pyrimidin-4-yl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-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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0.67257315
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LogD (pH = 7.4)
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0.68494993
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Log P
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0.6851101
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Molar Refractivity
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88.1575 cm3
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Polarizability
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33.346024 Å3
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Polar Surface Area
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58.56 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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4
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H Donor
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0
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Log P
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-0.31
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LOG S
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-2.55
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Polar Surface Area
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58.56 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