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N-[(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide

ChemBase ID: 360468
Molecular Formular: C16H23N3O4S
Molecular Mass: 353.43652
Monoisotopic Mass: 353.14092723
SMILES and InChIs

SMILES:
c1(noc2c1CCCC2)C(=O)N1C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
Canonical SMILES:
O=C(c1noc2c1CCCC2)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
InChI:
InChI=1S/C16H23N3O4S/c1-24(21,22)18-13-9-19(8-12(13)10-6-7-10)16(20)15-11-4-2-3-5-14(11)23-17-15/h10,12-13,18H,2-9H2,1H3/t12-,13+/m1/s1
InChIKey:
MJHOAUJYWYSITJ-OLZOCXBDSA-N

Cite this record

CBID:360468 http://www.chembase.cn/molecule-360468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
IUPAC Traditional name
N-[(3R,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
Synonyms
N-[(3R*,4S*)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16816020 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 10.395089  H Acceptors
H Donor LogD (pH = 5.5) 0.4502658 
LogD (pH = 7.4) 0.4498818  Log P 0.4502707 
Molar Refractivity 88.8385 cm3 Polarizability 34.354855 Å3
Polar Surface Area 92.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.23  LOG S -2.89 
Polar Surface Area 92.51 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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