-
(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,4-dimethylpyrrolidin-3-ol
-
ChemBase ID:
321820
-
Molecular Formular:
C17H23ClN2O2
-
Molecular Mass:
322.82972
-
Monoisotopic Mass:
322.14480567
-
SMILES and InChIs
SMILES:
N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@@]([C@@H](C1)C)(O)C
Canonical SMILES:
C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccc(c(c1)Cl)N1CCCC1
InChI:
InChI=1S/C17H23ClN2O2/c1-12-10-20(11-17(12,2)22)16(21)13-5-6-15(14(18)9-13)19-7-3-4-8-19/h5-6,9,12,22H,3-4,7-8,10-11H2,1-2H3/t12-,17+/m1/s1
InChIKey:
YLALMYKEZPGZFB-PXAZEXFGSA-N
-
Cite this record
CBID:321820 http://www.chembase.cn/molecule-321820.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,4-dimethylpyrrolidin-3-ol
|
|
|
IUPAC Traditional name
|
(3R,4R)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-3,4-dimethylpyrrolidin-3-ol
|
|
|
Synonyms
|
(3R*,4R*)-1-[3-chloro-4-(1-pyrrolidinyl)benzoyl]-3,4-dimethyl-3-pyrrolidinol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.368808
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.4071186
|
LogD (pH = 7.4)
|
2.4071243
|
Log P
|
2.4071243
|
Molar Refractivity
|
89.6177 cm3
|
Polarizability
|
33.76549 Å3
|
Polar Surface Area
|
43.78 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
2
|
H Donor
|
1
|
Log P
|
2.0
|
LOG S
|
-3.26
|
Polar Surface Area
|
43.78 Å2
|
Rotatable Bonds
|
2
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent