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2-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
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ChemBase ID:
398816
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Molecular Formular:
C20H27N5O
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Molecular Mass:
353.46128
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Monoisotopic Mass:
353.22156051
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCc2cc(n3nccc3)ccc2)CC2(C1)CCNCC2)C
Canonical SMILES:
CN1CC2(CC1C(=O)NCc1cccc(c1)n1cccn1)CCNCC2
InChI:
InChI=1S/C20H27N5O/c1-24-15-20(6-9-21-10-7-20)13-18(24)19(26)22-14-16-4-2-5-17(12-16)25-11-3-8-23-25/h2-5,8,11-12,18,21H,6-7,9-10,13-15H2,1H3,(H,22,26)
InChIKey:
CSOODYZFULSWEI-UHFFFAOYSA-N
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Cite this record
CBID:398816 http://www.chembase.cn/molecule-398816.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
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IUPAC Traditional name
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2-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
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Synonyms
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2-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-2,8-diazaspiro[4.5]decane-3-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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15.371112
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-4.8374496
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LogD (pH = 7.4)
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-2.5902832
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Log P
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1.1159611
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Molar Refractivity
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103.1521 cm3
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Polarizability
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40.470688 Å3
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Polar Surface Area
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62.19 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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0.77
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LOG S
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-2.44
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Polar Surface Area
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62.19 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent