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(3S,4S)-4-cyclopropyl-1-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-3-carboxylic acid

ChemBase ID: 410408
Molecular Formular: C19H23N3O4
Molecular Mass: 357.40362
Monoisotopic Mass: 357.16885623
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](CN(C1)C(=O)COCc1nc2c([nH]1)cc(cc2)C)C1CC1)C(=O)O
Canonical SMILES:
Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
InChI:
InChI=1S/C19H23N3O4/c1-11-2-5-15-16(6-11)21-17(20-15)9-26-10-18(23)22-7-13(12-3-4-12)14(8-22)19(24)25/h2,5-6,12-14H,3-4,7-10H2,1H3,(H,20,21)(H,24,25)/t13-,14+/m0/s1
InChIKey:
GFNWEVALZUBLEQ-UONOGXRCSA-N

Cite this record

CBID:410408 http://www.chembase.cn/molecule-410408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-4-cyclopropyl-1-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4S)-4-cyclopropyl-1-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetyl}pyrrolidine-3-carboxylic acid
Synonyms
(3S*,4S*)-4-cyclopropyl-1-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}pyrrolidine-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 3.932447  H Acceptors
H Donor LogD (pH = 5.5) -0.30257165 
LogD (pH = 7.4) -1.8672189  Log P 0.11463399 
Molar Refractivity 94.0499 cm3 Polarizability 37.62978 Å3
Polar Surface Area 95.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.36  LOG S -3.82 
Polar Surface Area 95.52 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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