-
(3S,4R)-1-cyclopentyl-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
-
ChemBase ID:
470266
-
Molecular Formular:
C18H25NO4
-
Molecular Mass:
319.3954
-
Monoisotopic Mass:
319.17835829
-
SMILES and InChIs
SMILES:
[C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C1CCCC1)C(=O)O
Canonical SMILES:
COc1c(cccc1OC)[C@@H]1CN(C[C@H]1C(=O)O)C1CCCC1
InChI:
InChI=1S/C18H25NO4/c1-22-16-9-5-8-13(17(16)23-2)14-10-19(11-15(14)18(20)21)12-6-3-4-7-12/h5,8-9,12,14-15H,3-4,6-7,10-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKey:
ZSWCKCPMHHTSBH-LSDHHAIUSA-N
-
Cite this record
CBID:470266 http://www.chembase.cn/molecule-470266.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(3S,4R)-1-cyclopentyl-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
|
|
|
IUPAC Traditional name
|
(3S,4R)-1-cyclopentyl-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
|
|
|
Synonyms
|
(3S*,4R*)-1-cyclopentyl-4-(2,3-dimethoxyphenyl)-3-pyrrolidinecarboxylic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
3.3347063
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-0.22020051
|
LogD (pH = 7.4)
|
-0.21938084
|
Log P
|
-0.21845058
|
Molar Refractivity
|
87.5212 cm3
|
Polarizability
|
34.36625 Å3
|
Polar Surface Area
|
59.0 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
2.79
|
LOG S
|
-5.98
|
Polar Surface Area
|
59.0 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent