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2-amino-1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
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ChemBase ID:
470823
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Molecular Formular:
C19H25F2N3O
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Molecular Mass:
349.4181064
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Monoisotopic Mass:
349.19656888
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SMILES and InChIs
SMILES:
N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C(N)(C)C
Canonical SMILES:
O=C(C(N)(C)C)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
InChI:
InChI=1S/C19H25F2N3O/c1-19(2,22)18(25)24-10-13(12-4-3-5-14(20)15(12)21)17-16(24)11-6-8-23(17)9-7-11/h3-5,11,13,16-17H,6-10,22H2,1-2H3/t13-,16-,17-/m1/s1
InChIKey:
BEKXEQYBHHGAAY-KBRIMQKVSA-N
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Cite this record
CBID:470823 http://www.chembase.cn/molecule-470823.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
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IUPAC Traditional name
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2-amino-1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
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Synonyms
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1-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-methyl-1-oxo-2-propanamine
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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)
H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-2.6412218
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LogD (pH = 7.4)
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0.29710624
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Log P
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1.7168463
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Molar Refractivity
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92.3073 cm3
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Polarizability
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35.688118 Å3
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Polar Surface Area
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49.57 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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3
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H Donor
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1
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Log P
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2.21
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LOG S
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-3.63
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Polar Surface Area
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49.57 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