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

基本信息

化学结构

分子式

C₁₇H₂₁NO₄

分子量

303.35294

精确质量

303.14705816

电荷

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

计算属性

JChem

Acid pKa

4.1063786

质子受体

质子供体

LogD (pH = 5.5)

0.5135385

LogD (pH = 7.4)

-1.1736947

Log P

1.9212738

摩尔折射率

81.6716

极化性

31.349173

极化表面积

66.84

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

(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

IUPAC标准名

(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

别名

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

名称和标识

数据登录号

PubChem CID

47001188

PubChem SID

162064646

MDL号

MFCD11558241

数据登录号

化合物性质

安全信息

MSDS下载