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(2R,3R)-3-amino-1'-(3-methoxy-2-methylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

ChemBase ID: 323982
Molecular Formular: C22H26N2O3
Molecular Mass: 366.45344
Monoisotopic Mass: 366.1943427
SMILES and InChIs

SMILES:
C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c(c(OC)ccc1)C)CC2
Canonical SMILES:
COc1cccc(c1C)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
InChI:
InChI=1S/C22H26N2O3/c1-14-15(7-5-9-18(14)27-2)21(26)24-12-10-22(11-13-24)17-8-4-3-6-16(17)19(23)20(22)25/h3-9,19-20,25H,10-13,23H2,1-2H3/t19-,20+/m1/s1
InChIKey:
BDUZYSBMRSBITM-UXHICEINSA-N

Cite this record

CBID:323982 http://www.chembase.cn/molecule-323982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-3-amino-1'-(3-methoxy-2-methylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
IUPAC Traditional name
(2R,3R)-3-amino-1'-(3-methoxy-2-methylbenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
Synonyms
(2R*,3R*)-3-amino-1'-(3-methoxy-2-methylbenzoyl)-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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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.9285965  H Acceptors
H Donor LogD (pH = 5.5) -0.94029343 
LogD (pH = 7.4) 0.29137352  Log P 1.9912312 
Molar Refractivity 105.3144 cm3 Polarizability 40.609043 Å3
Polar Surface Area 75.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.12  LOG S -3.68 
Polar Surface Area 75.79 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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