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(1S,7R)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
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ChemBase ID:
129735
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Molecular Formular:
C19H21F2N3O
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Molecular Mass:
345.3863464
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Monoisotopic Mass:
345.16526875
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SMILES and InChIs
SMILES:
CC(C)(C)NC(=O)c1nn(c2c1[C@@H]1CC[C@H]2C1)c1c(cc(cc1)F)F
Canonical SMILES:
Fc1ccc(c(c1)F)n1nc(c2c1[C@H]1CC[C@@H]2C1)C(=O)NC(C)(C)C
InChI:
InChI=1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m1/s1
InChIKey:
NTPZXHMTJGOMCJ-MNOVXSKESA-N
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Cite this record
CBID:129735 http://www.chembase.cn/molecule-129735.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,7R)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
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IUPAC Traditional name
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(1S,7R)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.396887
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.8186388
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LogD (pH = 7.4)
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3.8186398
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Log P
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3.8186398
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Molar Refractivity
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92.3919 cm3
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Polarizability
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34.572155 Å3
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Polar Surface Area
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46.92 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent