methyl 6-(3,4-difluorophenyl)-4-(methoxymethyl)-1-[(3-{4-[3-(2-methylpropanamido)phenyl]piperidin-1-yl}propyl)carbamoyl]-2-oxo-3,6-dihydropyrimidine-5-carboxylate|methyl 4-(3,4-difluorophenyl)-6-(me...

基本信息

化学结构

分子式

C₃₃H₄₁F₂N₅O₆

分子量

641.7053464

精确质量

641.3024905

电荷

InChI

InChI=1S/C33H41F2N5O6/c1-20(2)30(41)37-24-8-5-7-22(17-24)21-11-15-39(16-12-21)14-6-13-36-32(43)40-29(23-9-10-25(34)26(35)18-23)28(31(42)46-4)27(19-45-3)38-33(40)44/h5,7-10,17-18,20-21,29H,6,11-16,19H2,1-4H3,(H,36,43)(H,37,41)(H,38,44)

InChIKey

SDJGJNOAZSCFSF-UHFFFAOYSA-N

Canonic Smiles

COCC1=C(C(=O)OC)C(N(C(=O)N1)C(=O)NCCCN1CCC(CC1)c1cccc(c1)NC(=O)C(C)C)c1ccc(c(c1)F)F

Isomeric Smiles

CC(C)C(=O)Nc1cc(ccc1)C1CCN(CC1)CCCNC(=O)N1C(=O)NC(=C(C1c1cc(F)c(cc1)F)C(=O)OC)COC

计算属性

JChem

Acid pKa

12.120582

质子受体

质子供体

LogD (pH = 5.5)

0.27802598

LogD (pH = 7.4)

1.8751702

Log P

3.4748795

摩尔折射率

170.2868

极化性

63.991226

极化表面积

129.31

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

数据来源

名称和标识

IUPAC传统名

methyl 6-(3,4-difluorophenyl)-4-(methoxymethyl)-1-[(3-{4-[3-(2-methylpropanamido)phenyl]piperidin-1-yl}propyl)carbamoyl]-2-oxo-3,6-dihydropyrimidine-5-carboxylate

IUPAC标准名

methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[(3-{4-[3-(2-methylpropanamido)phenyl]piperidin-1-yl}propyl)carbamoyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

别名

SNAP-7941

名称和标识

数据登录号

CHEMBL

维基百科标题

PubChem SID

PubChem CID