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9-(2-aminopyridine-4-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
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ChemBase ID:
320240
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Molecular Formular:
C23H28N4O2
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Molecular Mass:
392.49402
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Monoisotopic Mass:
392.22122616
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SMILES and InChIs
SMILES:
N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(ncc1)N)CC2)CCc1ccccc1
Canonical SMILES:
Nc1nccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
InChI:
InChI=1S/C23H28N4O2/c24-20-16-19(7-12-25-20)22(29)26-14-10-23(11-15-26)9-6-21(28)27(17-23)13-8-18-4-2-1-3-5-18/h1-5,7,12,16H,6,8-11,13-15,17H2,(H2,24,25)
InChIKey:
GLULAKASNHJFJC-UHFFFAOYSA-N
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Cite this record
CBID:320240 http://www.chembase.cn/molecule-320240.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-(2-aminopyridine-4-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
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IUPAC Traditional name
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9-(2-aminopyridine-4-carbonyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
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Synonyms
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9-(2-aminoisonicotinoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
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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)
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.5951338
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LogD (pH = 7.4)
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1.7149923
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Log P
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1.7167751
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Molar Refractivity
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114.3165 cm3
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Polarizability
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43.005466 Å3
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Polar Surface Area
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79.53 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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3
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H Donor
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1
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Log P
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1.76
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LOG S
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-3.56
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Polar Surface Area
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79.53 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