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8-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
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ChemBase ID:
340658
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Molecular Formular:
C20H27N5OS
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Molecular Mass:
385.52628
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Monoisotopic Mass:
385.19363151
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SMILES and InChIs
SMILES:
N1(C(=O)CCC2(C1)CN(Cc1nc(sc1)NC)CCC2)Cc1ncccc1
Canonical SMILES:
CNc1scc(n1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
InChI:
InChI=1S/C20H27N5OS/c1-21-19-23-17(13-27-19)11-24-10-4-7-20(14-24)8-6-18(26)25(15-20)12-16-5-2-3-9-22-16/h2-3,5,9,13H,4,6-8,10-12,14-15H2,1H3,(H,21,23)
InChIKey:
IFYHGMKDJSOFCI-UHFFFAOYSA-N
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Cite this record
CBID:340658 http://www.chembase.cn/molecule-340658.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
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IUPAC Traditional name
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8-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
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Synonyms
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8-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2-(pyridin-2-ylmethyl)-2,8-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)
Acid pKa
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16.687553
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.3843577
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LogD (pH = 7.4)
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1.1804392
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Log P
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1.4406588
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Molar Refractivity
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107.8956 cm3
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Polarizability
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41.308887 Å3
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Polar Surface Area
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61.36 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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0.59
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LOG S
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-1.22
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Polar Surface Area
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61.36 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent