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(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-[(2-methyl-1H-indol-3-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
470405
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Molecular Formular:
C25H31N3O2S
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Molecular Mass:
437.59754
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Monoisotopic Mass:
437.21369825
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SMILES and InChIs
SMILES:
c1(c([nH]c2c1cccc2)C)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1c(C)[nH]c2c1cccc2
InChI:
InChI=1S/C25H31N3O2S/c1-16(2)26-25(29)24-13-20(31-19-11-9-18(30-4)10-12-19)14-28(24)15-22-17(3)27-23-8-6-5-7-21(22)23/h5-12,16,20,24,27H,13-15H2,1-4H3,(H,26,29)/t20-,24+/m1/s1
InChIKey:
BYYZIACRQZZGCW-YKSBVNFPSA-N
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Cite this record
CBID:470405 http://www.chembase.cn/molecule-470405.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-[(2-methyl-1H-indol-3-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-N-isopropyl-4-[(4-methoxyphenyl)sulfanyl]-1-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidine-2-carboxamide
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Synonyms
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(4R)-N-isopropyl-4-[(4-methoxyphenyl)thio]-1-[(2-methyl-1H-indol-3-yl)methyl]-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)
Acid pKa
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15.3182745
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.2198383
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LogD (pH = 7.4)
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2.9826808
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Log P
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4.027981
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Molar Refractivity
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128.6062 cm3
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Polarizability
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51.05878 Å3
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Polar Surface Area
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57.36 Å2
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Rotatable Bonds
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7
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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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2
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Log P
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4.73
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LOG S
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-5.08
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Polar Surface Area
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57.36 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent