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(1R,3S)-3-(2-aminoethoxy)-7-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol

ChemBase ID: 340450
Molecular Formular: C21H28N4O3
Molecular Mass: 384.47202
Monoisotopic Mass: 384.21614078
SMILES and InChIs

SMILES:
c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
Canonical SMILES:
NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1nn(c(c1)c1ccccc1)C)O
InChI:
InChI=1S/C21H28N4O3/c1-24-17(15-5-3-2-4-6-15)13-16(23-24)20(27)25-10-7-21(8-11-25)18(26)14-19(21)28-12-9-22/h2-6,13,18-19,26H,7-12,14,22H2,1H3/t18-,19+/m1/s1
InChIKey:
KCUCLQPWYZNQHM-MOPGFXCFSA-N

Cite this record

CBID:340450 http://www.chembase.cn/molecule-340450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S)-3-(2-aminoethoxy)-7-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
IUPAC Traditional name
(1R,3S)-3-(2-aminoethoxy)-7-(1-methyl-5-phenylpyrazole-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
Synonyms
(1R*,3S*)-3-(2-aminoethoxy)-7-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13877569 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 14.681758  H Acceptors
H Donor LogD (pH = 5.5) -2.6008842 
LogD (pH = 7.4) -1.6248738  Log P 0.3821768 
Molar Refractivity 118.1278 cm3 Polarizability 42.475746 Å3
Polar Surface Area 93.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.71  LOG S -2.71 
Polar Surface Area 93.61 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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