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(1R,5R)-3-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

ChemBase ID: 360077
Molecular Formular: C21H29N5O
Molecular Mass: 367.48786
Monoisotopic Mass: 367.23721057
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)cc(n[nH]1)c1n(ccc1)C
Canonical SMILES:
CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1)c1cccn1C)C
InChI:
InChI=1S/C21H29N5O/c1-15(2)8-10-25-12-16-6-7-17(25)14-26(13-16)21(27)19-11-18(22-23-19)20-5-4-9-24(20)3/h4-5,8-9,11,16-17H,6-7,10,12-14H2,1-3H3,(H,22,23)/t16-,17-/m1/s1
InChIKey:
UMPLPFVAVJVOLP-IAGOWNOFSA-N

Cite this record

CBID:360077 http://www.chembase.cn/molecule-360077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5R)-3-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16757769 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 9.377525  H Acceptors
H Donor LogD (pH = 5.5) -0.12005951 
LogD (pH = 7.4) 1.6493611  Log P 2.3080528 
Molar Refractivity 109.7816 cm3 Polarizability 42.325077 Å3
Polar Surface Area 57.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.92  LOG S -3.52 
Polar Surface Area 57.16 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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