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6-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
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ChemBase ID:
350073
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Molecular Formular:
C26H34N2O4
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Molecular Mass:
438.55916
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Monoisotopic Mass:
438.25185758
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SMILES and InChIs
SMILES:
C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(Cc1c(c(OCC)ccc1)O)CC2
Canonical SMILES:
CCOc1cccc(c1O)CN1CCC2(CC1)CC2C(=O)NCCc1cccc(c1)OC
InChI:
InChI=1S/C26H34N2O4/c1-3-32-23-9-5-7-20(24(23)29)18-28-14-11-26(12-15-28)17-22(26)25(30)27-13-10-19-6-4-8-21(16-19)31-2/h4-9,16,22,29H,3,10-15,17-18H2,1-2H3,(H,27,30)
InChIKey:
PYMPHJVJYGQNPM-UHFFFAOYSA-N
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Cite this record
CBID:350073 http://www.chembase.cn/molecule-350073.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
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IUPAC Traditional name
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6-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
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Synonyms
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6-(3-ethoxy-2-hydroxybenzyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.58714
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.09462279
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LogD (pH = 7.4)
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1.6873987
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Log P
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2.6829793
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Molar Refractivity
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125.9465 cm3
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Polarizability
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48.93468 Å3
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Polar Surface Area
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71.03 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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2.8
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LOG S
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-4.06
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Polar Surface Area
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71.03 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent