(1S)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid|(1S)-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic aci...

General Information

Structure

Molecular Formula

C₁₇H₂₁NO₄

Molecular Mass

303.35294

Exact Mass

303.14705816

Charge

InChI

InChI=1S/C17H21NO4/c1-22-11-10-18-15(19)13-7-3-2-6-12(13)14(16(20)21)17(18)8-4-5-9-17/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,20,21)

InChIKey

NQJLEFPWJXQZDX-UHFFFAOYSA-N

Canonic Smiles

COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)O

Isomeric Smiles

N1(C2(C(c3c(C1=O)cccc3)C(=O)O)CCCC2)CCOC

Calculated Properties

JChem

Acid pKa

4.1063786

H Acceptors

H Donor

LogD (pH = 5.5)

0.5135385

LogD (pH = 7.4)

-1.1736947

Log P

1.9212738

Molar Refractivity

81.6716

Polarizability

31.349173

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1S)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid 2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

IUPAC Traditional name

(1S)-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid 2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

Synonyms

2'-(2-Methoxyethyl)-1'-oxo-1',4'-dihydro-2'H-spiro-[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

47001188

PubChem SID

162064646

MDL Number

MFCD11558241

Registration numbers

Properties

Safety Information

MSDS Link