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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

ChemBase ID: 398818
Molecular Formular: C19H26FN3O3S
Molecular Mass: 395.4914432
Monoisotopic Mass: 395.16789093
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

Cite this record

CBID:398818 http://www.chembase.cn/molecule-398818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}methanesulfonamide
IUPAC Traditional name
N-{3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}methanesulfonamide
Synonyms
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)

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 22562858 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.218312  H Acceptors
H Donor LogD (pH = 5.5) -2.4775946 
LogD (pH = 7.4) -0.7039924  Log P 0.12351245 
Molar Refractivity 100.6279 cm3 Polarizability 39.84901 Å3
Polar Surface Area 69.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.44  LOG S -3.31 
Polar Surface Area 69.72 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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