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(1R,5S,6S)-6-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
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ChemBase ID:
340774
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Molecular Formular:
C19H29N7
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Molecular Mass:
355.48046
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Monoisotopic Mass:
355.24844396
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SMILES and InChIs
SMILES:
n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)Cn1c(ncc1)C)C
Canonical SMILES:
Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
InChI:
InChI=1S/C19H29N7/c1-13-21-5-8-26(13)12-18-22-23-19(24(18)2)14-3-6-25(7-4-14)11-17-15-9-20-10-16(15)17/h5,8,14-17,20H,3-4,6-7,9-12H2,1-2H3/t15-,16+,17+
InChIKey:
VTJMNBFBYMAGDR-FVQHAEBGSA-N
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Cite this record
CBID:340774 http://www.chembase.cn/molecule-340774.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,5S,6S)-6-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
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IUPAC Traditional name
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(1R,5S,6S)-6-[(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
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Synonyms
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(1R*,5S*,6r)-6-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
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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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5
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H Donor
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1
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LogD (pH = 5.5)
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-8.402967
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LogD (pH = 7.4)
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-6.2430897
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Log P
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-0.76495755
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Molar Refractivity
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103.4379 cm3
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Polarizability
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39.005646 Å3
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Polar Surface Area
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63.8 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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5
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H Donor
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1
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Log P
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-0.2
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LOG S
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-1.92
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Polar Surface Area
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63.8 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