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N-[(2R,3R)-2-ethoxy-1'-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

ChemBase ID: 322601
Molecular Formular: C28H38N2O4
Molecular Mass: 466.61232
Monoisotopic Mass: 466.28315771
SMILES and InChIs

SMILES:
C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1cc(c(cc1)OC)OCC)CC2
Canonical SMILES:
CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(c(c1)OCC)OC)cccc2
InChI:
InChI=1S/C28H38N2O4/c1-5-25(31)29-26-21-10-8-9-11-22(21)28(27(26)34-7-3)14-16-30(17-15-28)19-20-12-13-23(32-4)24(18-20)33-6-2/h8-13,18,26-27H,5-7,14-17,19H2,1-4H3,(H,29,31)/t26-,27+/m1/s1
InChIKey:
WMPJNBWBNWRFMI-SXOMAYOGSA-N

Cite this record

CBID:322601 http://www.chembase.cn/molecule-322601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R)-2-ethoxy-1'-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
IUPAC Traditional name
N-[(2R,3R)-2-ethoxy-1'-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
Synonyms
N-[(2R*,3R*)-2-ethoxy-1'-(3-ethoxy-4-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11313670 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)
Lipinski's Rule of Five true  Acid pKa 13.393104 
H Acceptors H Donor
LogD (pH = 5.5) 1.0908136  LogD (pH = 7.4) 2.8602943 
Log P 3.8396678  Molar Refractivity 134.7264 cm3
Polarizability 52.70145 Å3 Polar Surface Area 60.03 Å2
Rotatable Bonds
H Acceptors H Donor
Log P 4.11  LOG S -4.87 
Polar Surface Area 60.03 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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