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9-(cyclopropylmethyl)-1-methyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
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ChemBase ID:
370724
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Molecular Formular:
C20H28N6O
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Molecular Mass:
368.47592
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Monoisotopic Mass:
368.23245955
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SMILES and InChIs
SMILES:
c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)c2c(ncn1)[nH]cc2
Canonical SMILES:
O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1ncnc2c1cc[nH]2
InChI:
InChI=1S/C20H28N6O/c1-24-10-11-26(19-16-5-8-21-18(16)22-14-23-19)13-20(24)6-4-17(27)25(9-7-20)12-15-2-3-15/h5,8,14-15H,2-4,6-7,9-13H2,1H3,(H,21,22,23)
InChIKey:
SZBNGNCCMRLSOU-UHFFFAOYSA-N
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Cite this record
CBID:370724 http://www.chembase.cn/molecule-370724.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-(cyclopropylmethyl)-1-methyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
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IUPAC Traditional name
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9-(cyclopropylmethyl)-1-methyl-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
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Synonyms
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9-(cyclopropylmethyl)-1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
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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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13.562154
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-2.0567029
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LogD (pH = 7.4)
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0.29889557
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Log P
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1.3621951
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Molar Refractivity
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106.1064 cm3
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Polarizability
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40.551037 Å3
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Polar Surface Area
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68.36 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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1.75
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LOG S
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-3.38
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Polar Surface Area
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68.36 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent