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82375-30-2 molecular structure
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(1'S,3S,7'Z,8'R)-7'-ethylidene-1,6-dimethoxy-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one

ChemBase ID: 306000
Molecular Formular: C21H26N2O4
Molecular Mass: 370.44214
Monoisotopic Mass: 370.18925732
SMILES and InChIs

SMILES:
[C@@]12(CC3C4[C@H](C[C@@H]1OC4)/C(=C/C)/CN3)C(=O)N(c1c2ccc(c1)OC)OC
Canonical SMILES:
CON1c2cc(OC)ccc2[C@@]2(C1=O)CC1NC/C(=C\C)/[C@H]3C[C@@H]2OCC13
InChI:
InChI=1S/C21H26N2O4/c1-4-12-10-22-17-9-21(19-8-14(12)15(17)11-27-19)16-6-5-13(25-2)7-18(16)23(26-3)20(21)24/h4-7,14-15,17,19,22H,8-11H2,1-3H3/b12-4+/t14-,15?,17?,19-,21-/m0/s1
InChIKey:
ZORKKCARNQAZRJ-BMBGMEQFSA-N

Cite this record

CBID:306000 http://www.chembase.cn/molecule-306000.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-1,6-dimethoxy-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-1,6-dimethoxy-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.04,9]dodecane]-2-one
Synonyms
Humantenirine
CAS Number
82375-30-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02681
Data Source Data ID Price
BioBioPha
BBP02681 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6827773  LogD (pH = 7.4) -0.52972454 
Log P 1.4782227  Molar Refractivity 101.2626 cm3
Polarizability 39.57608 Å3 Polar Surface Area 60.03 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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