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(2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

ChemBase ID: 510157
Molecular Formular: C22H26N6O2
Molecular Mass: 406.48084
Monoisotopic Mass: 406.2117241
SMILES and InChIs

SMILES:
N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)C)n1cnnn1
InChI:
InChI=1S/C22H26N6O2/c1-16-6-8-17(9-7-16)12-23-22(29)21-11-19(28-15-24-25-26-28)14-27(21)13-18-4-3-5-20(10-18)30-2/h3-10,15,19,21H,11-14H2,1-2H3,(H,23,29)/t19-,21-/m0/s1
InChIKey:
YMYOXGXCTATPHS-FPOVZHCZSA-N

Cite this record

CBID:510157 http://www.chembase.cn/molecule-510157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
Synonyms
(4S)-1-(3-methoxybenzyl)-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40481233 external link Add to cart
Data Source Data ID Price
ChemBridge
40481233 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.995784  H Acceptors
H Donor LogD (pH = 5.5) 0.8881251 
LogD (pH = 7.4) 2.12837  Log P 2.2309275 
Molar Refractivity 127.3987 cm3 Polarizability 43.75797 Å3
Polar Surface Area 85.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.99  LOG S -3.45 
Polar Surface Area 85.17 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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