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70384-91-7 molecular structure
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(1R,9R,10S)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

ChemBase ID: 128114
Molecular Formular: C15H17ClN2O2
Molecular Mass: 292.76068
Monoisotopic Mass: 292.09785547
SMILES and InChIs

SMILES:
Clc1ccc2O[C@@]34NC(=O)C[C@@H](c2c1)[C@H]3CN(C)CC4
Canonical SMILES:
CN1C[C@@H]2[C@H]3CC(=O)N[C@]2(CC1)Oc1c3cc(Cl)cc1
InChI:
InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10-,12+,15+/m0/s1
InChIKey:
MJRPHRMGEKCADU-JVLSTEMRSA-N

Cite this record

CBID:128114 http://www.chembase.cn/molecule-128114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9R,10S)-6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
IUPAC Traditional name
lortalamine
Synonyms
Lortalamine
CAS Number
70384-91-7
PubChem SID
162222428
PubChem CID
51047
6917700
Chemspider ID
16736803
KEGG ID
D04781
Unique Ingredient Identifier
9GIR4SV22T
Wikipedia Title
Lortalamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.819727  H Acceptors
H Donor LogD (pH = 5.5) -0.70811874 
LogD (pH = 7.4) 1.0609018  Log P 1.859539 
Molar Refractivity 75.951 cm3 Polarizability 30.005573 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Excretion
Renal (98%) expand Show data source
Half Life
5 hours expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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