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1-{4-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

ChemBase ID: 320534
Molecular Formular: C19H28N2O5
Molecular Mass: 364.43602
Monoisotopic Mass: 364.19982201
SMILES and InChIs

SMILES:
c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
Canonical SMILES:
OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)C)O
InChI:
InChI=1S/C19H28N2O5/c1-11-16(12(2)20-17(11)13(3)23)18(25)21-6-4-19(5-7-21)14(24)10-15(19)26-9-8-22/h14-15,20,22,24H,4-10H2,1-3H3/t14-,15+/m1/s1
InChIKey:
BJUWQJFOUSMBFB-CABCVRRESA-N

Cite this record

CBID:320534 http://www.chembase.cn/molecule-320534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
IUPAC Traditional name
1-{4-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
Synonyms
1-(4-{[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11020488 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 12.4676695  H Acceptors
H Donor LogD (pH = 5.5) -0.621363 
LogD (pH = 7.4) -0.6213661  Log P -0.6213628 
Molar Refractivity 98.1552 cm3 Polarizability 37.103302 Å3
Polar Surface Area 102.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.65  LOG S -2.61 
Polar Surface Area 102.86 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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