-
N-[(2R,3R)-1'-(3-ethynylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
-
ChemBase ID:
340242
-
Molecular Formular:
C31H30N2O4
-
Molecular Mass:
494.5809
-
Monoisotopic Mass:
494.22055745
-
SMILES and InChIs
SMILES:
C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)c1cc(C#C)ccc1)CC2
Canonical SMILES:
CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cccc(c1)C#C)cccc2
InChI:
InChI=1S/C31H30N2O4/c1-3-22-10-9-11-23(20-22)30(35)33-18-16-31(17-19-33)26-15-8-7-14-25(26)28(29(31)36-2)32-27(34)21-37-24-12-5-4-6-13-24/h1,4-15,20,28-29H,16-19,21H2,2H3,(H,32,34)/t28-,29+/m1/s1
InChIKey:
ZAXHOKXKUWFCLA-WDYNHAJCSA-N
-
Cite this record
CBID:340242 http://www.chembase.cn/molecule-340242.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(2R,3R)-1'-(3-ethynylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
|
|
|
IUPAC Traditional name
|
N-[(2R,3R)-1'-(3-ethynylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
|
|
|
Synonyms
|
N-[(2R*,3R*)-1'-(3-ethynylbenzoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
12.48561
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.7651927
|
LogD (pH = 7.4)
|
3.76519
|
Log P
|
3.765193
|
Molar Refractivity
|
139.1394 cm3
|
Polarizability
|
54.452793 Å3
|
Polar Surface Area
|
67.87 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
3.52
|
LOG S
|
-6.5
|
Polar Surface Area
|
67.87 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent