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(2S,4R)-1-(adamantan-2-yl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
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ChemBase ID:
370941
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Molecular Formular:
C29H34N4OS2
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Molecular Mass:
518.73646
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Monoisotopic Mass:
518.21740373
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SMILES and InChIs
SMILES:
N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1ncccn1)C1C2CC3CC1CC(C2)C3
Canonical SMILES:
O=C([C@@H]1C[C@H](CN1C1C2CC3CC1CC(C2)C3)Sc1ncccn1)N(Cc1cc2c(s1)cccc2)C
InChI:
InChI=1S/C29H34N4OS2/c1-32(16-23-14-20-5-2-3-6-26(20)35-23)28(34)25-15-24(36-29-30-7-4-8-31-29)17-33(25)27-21-10-18-9-19(12-21)13-22(27)11-18/h2-8,14,18-19,21-22,24-25,27H,9-13,15-17H2,1H3/t18?,19?,21?,22?,24-,25+,27?/m1/s1
InChIKey:
DCESEFPOBRFPIP-CCACEFRTSA-N
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Cite this record
CBID:370941 http://www.chembase.cn/molecule-370941.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-1-(adamantan-2-yl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-1-(adamantan-2-yl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
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Synonyms
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(4R)-1-(2-adamantyl)-N-(1-benzothien-2-ylmethyl)-N-methyl-4-(2-pyrimidinylthio)-L-prolinamide
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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2.3148682
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LogD (pH = 7.4)
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4.0434427
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Log P
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5.2771645
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Molar Refractivity
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146.8208 cm3
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Polarizability
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58.509254 Å3
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Polar Surface Area
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49.33 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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H Acceptors
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4
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H Donor
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0
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Log P
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5.47
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LOG S
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-5.78
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Polar Surface Area
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49.33 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent