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N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]cyclopropanesulfonamide

ChemBase ID: 341114
Molecular Formular: C16H25N3O2S
Molecular Mass: 323.4536
Monoisotopic Mass: 323.16674806
SMILES and InChIs

SMILES:
S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1ncccc1)C(C)C)C1CC1
Canonical SMILES:
CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C1CC1)Cc1ccccn1)C
InChI:
InChI=1S/C16H25N3O2S/c1-12(2)15-10-19(9-13-5-3-4-8-17-13)11-16(15)18-22(20,21)14-6-7-14/h3-5,8,12,14-16,18H,6-7,9-11H2,1-2H3/t15-,16+/m1/s1
InChIKey:
HNWYNAZPMHISLJ-CVEARBPZSA-N

Cite this record

CBID:341114 http://www.chembase.cn/molecule-341114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]cyclopropanesulfonamide
IUPAC Traditional name
N-[(3R,4S)-4-isopropyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]cyclopropanesulfonamide
Synonyms
N-[(3R*,4S*)-4-isopropyl-1-(2-pyridinylmethyl)-3-pyrrolidinyl]cyclopropanesulfonamide

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 10.485084  H Acceptors
H Donor LogD (pH = 5.5) -0.2058057 
LogD (pH = 7.4) 1.0998636  Log P 1.2243998 
Molar Refractivity 86.5076 cm3 Polarizability 35.06619 Å3
Polar Surface Area 62.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.98  LOG S -0.09 
Polar Surface Area 62.3 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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