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2-benzyl-9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2,9-diazaspiro[5.5]undecan-3-one

ChemBase ID: 341043
Molecular Formular: C24H34N2O3
Molecular Mass: 398.53836
Monoisotopic Mass: 398.25694296
SMILES and InChIs

SMILES:
N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](C1CCCCC1)O)CC2)Cc1ccccc1
Canonical SMILES:
O=C([C@@H](C1CCCCC1)O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
InChI:
InChI=1S/C24H34N2O3/c27-21-11-12-24(18-26(21)17-19-7-3-1-4-8-19)13-15-25(16-14-24)23(29)22(28)20-9-5-2-6-10-20/h1,3-4,7-8,20,22,28H,2,5-6,9-18H2/t22-/m1/s1
InChIKey:
HEARILDLELKEHL-JOCHJYFZSA-N

Cite this record

CBID:341043 http://www.chembase.cn/molecule-341043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2,9-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
2-benzyl-9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2,9-diazaspiro[5.5]undecan-3-one
Synonyms
2-benzyl-9-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2,9-diazaspiro[5.5]undecan-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13965098 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 12.92982  H Acceptors
H Donor LogD (pH = 5.5) 2.5350716 
LogD (pH = 7.4) 2.5350704  Log P 2.5350718 
Molar Refractivity 113.2265 cm3 Polarizability 44.323788 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.19  LOG S -4.83 
Polar Surface Area 60.85 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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