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methyl N-[2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-oxoethyl]carbamate

ChemBase ID: 398711
Molecular Formular: C16H24FN5O3
Molecular Mass: 353.3918632
Monoisotopic Mass: 353.18631787
SMILES and InChIs

SMILES:
c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C2)C(=O)CNC(=O)OC
Canonical SMILES:
COC(=O)NCC(=O)N1CCCn2c(C1)cc(n2)CN1CC[C@@H](C1)F
InChI:
InChI=1S/C16H24FN5O3/c1-25-16(24)18-8-15(23)21-4-2-5-22-14(11-21)7-13(19-22)10-20-6-3-12(17)9-20/h7,12H,2-6,8-11H2,1H3,(H,18,24)/t12-/m0/s1
InChIKey:
DJOLYXFYYVSSIJ-LBPRGKRZSA-N

Cite this record

CBID:398711 http://www.chembase.cn/molecule-398711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl N-[2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-oxoethyl]carbamate
IUPAC Traditional name
methyl N-[2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-oxoethyl]carbamate
Synonyms
methyl {2-[2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-oxoethyl}carbamate (non-preferred name)

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 22545911 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 13.18102  H Acceptors
H Donor LogD (pH = 5.5) -1.4985324 
LogD (pH = 7.4) -0.9503697  Log P -0.93609893 
Molar Refractivity 100.1636 cm3 Polarizability 34.08201 Å3
Polar Surface Area 79.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.16  LOG S -2.1 
Polar Surface Area 79.7 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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