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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

ChemBase ID: 470405
Molecular Formular: C25H31N3O2S
Molecular Mass: 437.59754
Monoisotopic Mass: 437.21369825
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

Cite this record

CBID:470405 http://www.chembase.cn/molecule-470405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-[(2-methyl-1H-indol-3-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4R)-N-isopropyl-4-[(4-methoxyphenyl)sulfanyl]-1-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidine-2-carboxamide
Synonyms
(4R)-N-isopropyl-4-[(4-methoxyphenyl)thio]-1-[(2-methyl-1H-indol-3-yl)methyl]-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33948841 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.3182745  H Acceptors
H Donor LogD (pH = 5.5) 1.2198383 
LogD (pH = 7.4) 2.9826808  Log P 4.027981 
Molar Refractivity 128.6062 cm3 Polarizability 51.05878 Å3
Polar Surface Area 57.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.73  LOG S -5.08 
Polar Surface Area 57.36 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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