-
4-{[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-1H-pyrazole-3-carboxylic acid
-
ChemBase ID:
341185
-
Molecular Formular:
C17H26N4O4
-
Molecular Mass:
350.41274
-
Monoisotopic Mass:
350.19540533
-
SMILES and InChIs
SMILES:
c1(c(n[nH]c1)C(=O)O)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
Canonical SMILES:
COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]nc1C(=O)O
InChI:
InChI=1S/C17H26N4O4/c1-25-8-2-6-21-14-5-7-20(10-12(14)3-4-15(21)22)11-13-9-18-19-16(13)17(23)24/h9,12,14H,2-8,10-11H2,1H3,(H,18,19)(H,23,24)/t12-,14+/m0/s1
InChIKey:
HGZJGFFWDDKUQY-GXTWGEPZSA-N
-
Cite this record
CBID:341185 http://www.chembase.cn/molecule-341185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4-{[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-1H-pyrazole-3-carboxylic acid
|
|
|
IUPAC Traditional name
|
4-{[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}-1H-pyrazole-3-carboxylic acid
|
|
|
Synonyms
|
4-{[(4aS*,8aR*)-1-(3-methoxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-1H-pyrazole-3-carboxylic 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
|
2.8023245
|
H Acceptors
|
6
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-2.9302344
|
LogD (pH = 7.4)
|
-2.9658606
|
Log P
|
-2.9308002
|
Molar Refractivity
|
93.4436 cm3
|
Polarizability
|
35.458332 Å3
|
Polar Surface Area
|
98.76 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
2
|
Log P
|
-0.35
|
LOG S
|
-2.77
|
Polar Surface Area
|
98.76 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent