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N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]cyclopropanesulfonamide
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ChemBase ID:
341114
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Molecular Formular:
C16H25N3O2S
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Molecular Mass:
323.4536
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Monoisotopic Mass:
323.16674806
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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
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Cite this record
CBID:341114 http://www.chembase.cn/molecule-341114.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]cyclopropanesulfonamide
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IUPAC Traditional name
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N-[(3R,4S)-4-isopropyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]cyclopropanesulfonamide
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Synonyms
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N-[(3R*,4S*)-4-isopropyl-1-(2-pyridinylmethyl)-3-pyrrolidinyl]cyclopropanesulfonamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.485084
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.2058057
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LogD (pH = 7.4)
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1.0998636
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Log P
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1.2243998
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Molar Refractivity
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86.5076 cm3
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Polarizability
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35.06619 Å3
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Polar Surface Area
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62.3 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.98
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LOG S
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-0.09
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Polar Surface Area
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62.3 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent