CAS 87691-27-8|(2S,4S)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid|N-Boc-顺式-4-羟基-L-脯氨酸|N-Boc-cis-4-hydroxy-L-proline|N-Boc-顺式-4-羟基吡咯烷-2-羧酸|(2S,4S)-1-(tert-butoxy...

基本信息

化学结构

分子式

C₁₀H₁₇NO₅

分子量

231.24568

精确质量

231.11067265

电荷

InChI

InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1

InChIKey

BENKAPCDIOILGV-BQBZGAKWSA-N

Canonic Smiles

O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C

Isomeric Smiles

[C@H]1(CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C)O

计算属性

JChem

Acid pKa

3.8219287

质子受体

质子供体

LogD (pH = 5.5)

-1.6426647

LogD (pH = 7.4)

-3.2138205

Log P

0.038354035

摩尔折射率

54.3773

极化性

21.618986

极化表面积

87.07

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

(2S,4S)-1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

别名

N-Boc-cis-4-hydroxy-L-prolineN-Boc-顺式-4-羟基-L-脯氨酸N-Boc-顺式-4-羟基吡咯烷-2-羧酸N-Boc-cis-4-hydroxypyrrolidine-2-carboxylic acidBoc-(2S,4S)-(-)-4-hydroxypyrrolidine-2-carboxylic acidBoc-cis-Hyp-OH1-tert-Butoxycarbonyl-(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acidN-Boc-顺-4-羟基-L-脯氨酸(2S,4S)-1-(tert-Butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

IUPAC传统名

(2S,4S)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

名称和标识

数据登录号

CAS号

MDL号

PubChem SID

PubChem CID