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N-[(2R,3R)-1'-(3-ethynylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

ChemBase ID: 340242
Molecular Formular: C31H30N2O4
Molecular Mass: 494.5809
Monoisotopic Mass: 494.22055745
SMILES and InChIs

SMILES:
C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)c1cc(C#C)ccc1)CC2
Canonical SMILES:
CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cccc(c1)C#C)cccc2
InChI:
InChI=1S/C31H30N2O4/c1-3-22-10-9-11-23(20-22)30(35)33-18-16-31(17-19-33)26-15-8-7-14-25(26)28(29(31)36-2)32-27(34)21-37-24-12-5-4-6-13-24/h1,4-15,20,28-29H,16-19,21H2,2H3,(H,32,34)/t28-,29+/m1/s1
InChIKey:
ZAXHOKXKUWFCLA-WDYNHAJCSA-N

Cite this record

CBID:340242 http://www.chembase.cn/molecule-340242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2R,3R)-1'-(3-ethynylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
IUPAC Traditional name
N-[(2R,3R)-1'-(3-ethynylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
Synonyms
N-[(2R*,3R*)-1'-(3-ethynylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13844564 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 12.48561  H Acceptors
H Donor LogD (pH = 5.5) 3.7651927 
LogD (pH = 7.4) 3.76519  Log P 3.765193 
Molar Refractivity 139.1394 cm3 Polarizability 54.452793 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.52  LOG S -6.5 
Polar Surface Area 67.87 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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