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(2R,3R)-3-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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ChemBase ID:
340199
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Molecular Formular:
C18H25N5O
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Molecular Mass:
327.424
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Monoisotopic Mass:
327.20591045
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SMILES and InChIs
SMILES:
n1(nnc(c1)C(N)(C)C)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
Canonical SMILES:
O[C@H]1[C@H](n2nnc(c2)C(N)(C)C)c2c(C31CCNCC3)cccc2
InChI:
InChI=1S/C18H25N5O/c1-17(2,19)14-11-23(22-21-14)15-12-5-3-4-6-13(12)18(16(15)24)7-9-20-10-8-18/h3-6,11,15-16,20,24H,7-10,19H2,1-2H3/t15-,16+/m1/s1
InChIKey:
OKSLCULOLKJCIV-CVEARBPZSA-N
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Cite this record
CBID:340199 http://www.chembase.cn/molecule-340199.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R)-3-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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IUPAC Traditional name
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(2R,3R)-3-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
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Synonyms
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(2R*,3R*)-3-[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol
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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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13.76351
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-4.9884562
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LogD (pH = 7.4)
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-2.5724976
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Log P
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1.0258237
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Molar Refractivity
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104.1316 cm3
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Polarizability
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36.312874 Å3
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Polar Surface Area
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88.99 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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0.29
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LOG S
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-0.83
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Polar Surface Area
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88.99 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent