-
N-[(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
-
ChemBase ID:
321197
-
Molecular Formular:
C18H25ClN2O3
-
Molecular Mass:
352.8557
-
Monoisotopic Mass:
352.15537035
-
SMILES and InChIs
SMILES:
c1(c(cc(cc1OC)OC)Cl)CN1C[C@@H]([C@@H](NC(=O)C)C1)C1CC1
Canonical SMILES:
COc1cc(Cl)c(c(c1)OC)CN1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
InChI:
InChI=1S/C18H25ClN2O3/c1-11(22)20-17-10-21(8-14(17)12-4-5-12)9-15-16(19)6-13(23-2)7-18(15)24-3/h6-7,12,14,17H,4-5,8-10H2,1-3H3,(H,20,22)/t14-,17+/m1/s1
InChIKey:
WHPZFECKDKNUNH-PBHICJAKSA-N
-
Cite this record
CBID:321197 http://www.chembase.cn/molecule-321197.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
|
|
|
IUPAC Traditional name
|
N-[(3R,4S)-1-[(2-chloro-4,6-dimethoxyphenyl)methyl]-4-cyclopropylpyrrolidin-3-yl]acetamide
|
|
|
Synonyms
|
N-[(3R*,4S*)-1-(2-chloro-4,6-dimethoxybenzyl)-4-cyclopropyl-3-pyrrolidinyl]acetamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.606977
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.14338921
|
LogD (pH = 7.4)
|
1.6763234
|
Log P
|
1.9205948
|
Molar Refractivity
|
94.0559 cm3
|
Polarizability
|
36.949036 Å3
|
Polar Surface Area
|
50.8 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
2.27
|
LOG S
|
-3.71
|
Polar Surface Area
|
50.8 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent