-
2-[(3S,4R)-4-amino-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]ethan-1-ol
-
ChemBase ID:
510203
-
Molecular Formular:
C18H25N3O2
-
Molecular Mass:
315.41
-
Monoisotopic Mass:
315.19467706
-
SMILES and InChIs
SMILES:
c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1C[C@@H]([C@H](C1)N)CCO
Canonical SMILES:
OCC[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
InChI:
InChI=1S/C18H25N3O2/c1-10-6-11(2)16-14(7-10)12(3)17(20-16)18(23)21-8-13(4-5-22)15(19)9-21/h6-7,13,15,20,22H,4-5,8-9,19H2,1-3H3/t13-,15-/m0/s1
InChIKey:
OYNBLBOUGJBTPO-ZFWWWQNUSA-N
-
Cite this record
CBID:510203 http://www.chembase.cn/molecule-510203.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-[(3S,4R)-4-amino-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]ethan-1-ol
|
|
|
IUPAC Traditional name
|
2-[(3S,4R)-4-amino-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]ethanol
|
|
|
Synonyms
|
2-{(3S*,4R*)-4-amino-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinyl}ethanol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
14.049244
|
H Acceptors
|
3
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-1.4635468
|
LogD (pH = 7.4)
|
-0.23439533
|
Log P
|
1.4686972
|
Molar Refractivity
|
92.4799 cm3
|
Polarizability
|
36.132717 Å3
|
Polar Surface Area
|
82.35 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
3
|
Log P
|
-0.05
|
LOG S
|
-2.77
|
Polar Surface Area
|
82.35 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent