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N-[(2R,3R)-2-methoxy-1'-{[4-(pyrrolidin-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

ChemBase ID: 340185
Molecular Formular: C28H37N3O2S
Molecular Mass: 479.67728
Monoisotopic Mass: 479.26064844
SMILES and InChIs

SMILES:
C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(N2CCCC2)cc1
Canonical SMILES:
CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)N1CCCC1
InChI:
InChI=1S/C28H37N3O2S/c1-33-27-26(29-25(32)20-34-2)23-7-3-4-8-24(23)28(27)13-17-30(18-14-28)19-21-9-11-22(12-10-21)31-15-5-6-16-31/h3-4,7-12,26-27H,5-6,13-20H2,1-2H3,(H,29,32)/t26-,27+/m1/s1
InChIKey:
KMPFRXYCBJVJJJ-SXOMAYOGSA-N

Cite this record

CBID:340185 http://www.chembase.cn/molecule-340185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R)-2-methoxy-1'-{[4-(pyrrolidin-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
IUPAC Traditional name
N-[(2R,3R)-2-methoxy-1'-{[4-(pyrrolidin-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
Synonyms
N-{(2R*,3R*)-2-methoxy-1'-[4-(1-pyrrolidinyl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13836894 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.236644  H Acceptors
H Donor LogD (pH = 5.5) 0.9158249 
LogD (pH = 7.4) 2.7695932  Log P 3.8682745 
Molar Refractivity 142.1257 cm3 Polarizability 54.831207 Å3
Polar Surface Area 44.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.26  LOG S -5.9 
Polar Surface Area 44.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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