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N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}methanesulfonamide
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ChemBase ID:
398818
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Molecular Formular:
C19H26FN3O3S
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Molecular Mass:
395.4914432
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Monoisotopic Mass:
395.16789093
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SMILES and InChIs
SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCNS(=O)(=O)C
Canonical SMILES:
Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCNS(=O)(=O)C
InChI:
InChI=1S/C19H26FN3O3S/c1-27(25,26)21-9-6-17(24)23-12-16(13-2-4-15(20)5-3-13)19-18(23)14-7-10-22(19)11-8-14/h2-5,14,16,18-19,21H,6-12H2,1H3/t16-,18+,19+/m0/s1
InChIKey:
FJGRNQKWXCTFCB-QXAKKESOSA-N
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Cite this record
CBID:398818 http://www.chembase.cn/molecule-398818.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}methanesulfonamide
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IUPAC Traditional name
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N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}methanesulfonamide
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Synonyms
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N-{3-[(2R*,3R*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-3-oxopropyl}methanesulfonamide (non-preferred name)
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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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11.218312
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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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LogD (pH = 5.5)
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-2.4775946
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LogD (pH = 7.4)
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-0.7039924
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Log P
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0.12351245
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Molar Refractivity
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100.6279 cm3
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Polarizability
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39.84901 Å3
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Polar Surface Area
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69.72 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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4
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H Donor
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1
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Log P
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1.44
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LOG S
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-3.31
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Polar Surface Area
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69.72 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