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1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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ChemBase ID:
340839
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Molecular Formular:
C24H28N4O5
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Molecular Mass:
452.50292
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Monoisotopic Mass:
452.20597002
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SMILES and InChIs
SMILES:
N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2)CC)Cc1ncccc1
Canonical SMILES:
CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)Cc1ccccn1
InChI:
InChI=1S/C24H28N4O5/c1-3-28-23(30)27(15-18-6-4-5-9-25-18)22(29)24(28)7-10-26(11-8-24)14-17-12-19(31-2)21-20(13-17)32-16-33-21/h4-6,9,12-13H,3,7-8,10-11,14-16H2,1-2H3
InChIKey:
ZVKHOLDCDVICAG-UHFFFAOYSA-N
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Cite this record
CBID:340839 http://www.chembase.cn/molecule-340839.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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IUPAC Traditional name
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1-ethyl-8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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Synonyms
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1-ethyl-8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
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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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7
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H Donor
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0
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LogD (pH = 5.5)
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-1.0407852
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LogD (pH = 7.4)
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0.7327563
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Log P
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1.3872008
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Molar Refractivity
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119.8552 cm3
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Polarizability
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46.7847 Å3
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Polar Surface Area
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84.44 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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0
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Log P
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1.18
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LOG S
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-2.38
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Polar Surface Area
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84.44 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