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2-chloro-4-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenol

ChemBase ID: 340312
Molecular Formular: C16H21ClN2O2
Molecular Mass: 308.80314
Monoisotopic Mass: 308.1291556
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(c(cc2)O)Cl)CC2(CN(CC2)C)CCC1
Canonical SMILES:
CN1CCC2(C1)CCCN(C2)C(=O)c1ccc(c(c1)Cl)O
InChI:
InChI=1S/C16H21ClN2O2/c1-18-8-6-16(10-18)5-2-7-19(11-16)15(21)12-3-4-14(20)13(17)9-12/h3-4,9,20H,2,5-8,10-11H2,1H3
InChIKey:
WHEFPQFLZICJIF-UHFFFAOYSA-N

Cite this record

CBID:340312 http://www.chembase.cn/molecule-340312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenol
IUPAC Traditional name
2-chloro-4-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenol
Synonyms
2-chloro-4-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]phenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13855450 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 6.9231157  H Acceptors
H Donor LogD (pH = 5.5) -0.51459956 
LogD (pH = 7.4) 0.73341936  Log P 0.7989076 
Molar Refractivity 84.4971 cm3 Polarizability 32.308414 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.75  LOG S -2.37 
Polar Surface Area 43.78 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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