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1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-indol-3-yl)ethan-1-one

ChemBase ID: 340592
Molecular Formular: C23H25N3O2
Molecular Mass: 375.4635
Monoisotopic Mass: 375.19467706
SMILES and InChIs

SMILES:
C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2
Canonical SMILES:
O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C23H25N3O2/c24-21-17-6-1-3-7-18(17)23(22(21)28)9-11-26(12-10-23)20(27)13-15-14-25-19-8-4-2-5-16(15)19/h1-8,14,21-22,25,28H,9-13,24H2/t21-,22+/m1/s1
InChIKey:
QXVIPCUSZWIUNU-YADHBBJMSA-N

Cite this record

CBID:340592 http://www.chembase.cn/molecule-340592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-indol-3-yl)ethan-1-one
IUPAC Traditional name
1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-indol-3-yl)ethanone
Synonyms
(2R*,3R*)-3-amino-1'-(1H-indol-3-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Molar Refractivity 108.9479 cm3 Polarizability 43.613853 Å3
Polar Surface Area 82.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.925384 
H Acceptors H Donor
LogD (pH = 5.5) -1.2171161  LogD (pH = 7.4) 0.014550766 
Log P 1.7144084 
Polar Surface Area 82.35 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.02  LOG S -3.66 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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