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methyl 8-(1H-indol-3-ylmethyl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

ChemBase ID: 323863
Molecular Formular: C24H33N3O4
Molecular Mass: 427.53652
Monoisotopic Mass: 427.24710655
SMILES and InChIs

SMILES:
C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(Cc1c[nH]c3c1cccc3)CC2
Canonical SMILES:
COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c[nH]c2c1cccc2)OCCC(C)C
InChI:
InChI=1S/C24H33N3O4/c1-17(2)8-13-31-27-22(28)14-20(23(29)30-3)24(27)9-11-26(12-10-24)16-18-15-25-21-7-5-4-6-19(18)21/h4-7,15,17,20,25H,8-14,16H2,1-3H3
InChIKey:
VWDQIIYFOWGISB-UHFFFAOYSA-N

Cite this record

CBID:323863 http://www.chembase.cn/molecule-323863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 8-(1H-indol-3-ylmethyl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
IUPAC Traditional name
methyl 8-(1H-indol-3-ylmethyl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
Synonyms
methyl 8-(1H-indol-3-ylmethyl)-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11493352 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 15.972575  H Acceptors
H Donor LogD (pH = 5.5) -0.39619055 
LogD (pH = 7.4) 1.2715672  Log P 2.7044437 
Molar Refractivity 118.8218 cm3 Polarizability 47.724907 Å3
Polar Surface Area 74.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.04  LOG S -4.91 
Polar Surface Area 74.87 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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