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82375-29-9 molecular structure
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(1'S,3S,7'Z,8'R)-7'-ethylidene-1-methoxy-5'-methyl-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one

ChemBase ID: 303961
Molecular Formular: C21H26N2O3
Molecular Mass: 354.44274
Monoisotopic Mass: 354.1943427
SMILES and InChIs

SMILES:
[C@@]12(CC3C4[C@H](C[C@@H]1OC4)/C(=C/C)/CN3C)C(=O)N(c1c2cccc1)OC
Canonical SMILES:
CON1c2ccccc2[C@@]2(C1=O)CC1N(C)C/C(=C\C)/[C@H]3C[C@@H]2OCC13
InChI:
InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15?,18?,19-,21-/m0/s1
InChIKey:
SJKRPUOXUNOPOP-MDYJQAGHSA-N

Cite this record

CBID:303961 http://www.chembase.cn/molecule-303961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,3S,7'Z,8'R)-7'-ethylidene-1-methoxy-5'-methyl-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one
IUPAC Traditional name
(1'S,3S,7'Z,8'R)-7'-ethylidene-1-methoxy-5'-methyl-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one
Synonyms
Humantenine
CAS Number
82375-29-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00011
Data Source Data ID Price
BioBioPha
BBP00011 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.240352  LogD (pH = 7.4) 0.2898735 
Log P 2.0189419  Molar Refractivity 100.0941 cm3
Polarizability 38.889854 Å3 Polar Surface Area 42.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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