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N-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide

ChemBase ID: 370943
Molecular Formular: C17H27N3O4S
Molecular Mass: 369.47898
Monoisotopic Mass: 369.17222736
SMILES and InChIs

SMILES:
N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCNS(=O)(=O)C
Canonical SMILES:
COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCNS(=O)(=O)C
InChI:
InChI=1S/C17H27N3O4S/c1-19(2)16-12-20(17(21)9-10-18-25(4,22)23)11-15(16)13-5-7-14(24-3)8-6-13/h5-8,15-16,18H,9-12H2,1-4H3/t15-,16+/m0/s1
InChIKey:
AAOAOMCBKZSKST-JKSUJKDBSA-N

Cite this record

CBID:370943 http://www.chembase.cn/molecule-370943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
IUPAC Traditional name
N-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide
Synonyms
N-{3-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}methanesulfonamide (non-preferred name)

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18343601 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 11.21884  H Acceptors
H Donor LogD (pH = 5.5) -3.4116604 
LogD (pH = 7.4) -1.6609784  Log P -0.5338652 
Molar Refractivity 96.9235 cm3 Polarizability 38.6072 Å3
Polar Surface Area 78.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.18  LOG S -3.36 
Polar Surface Area 78.95 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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