sodium 4-[(3,4-dichlorophenyl)formamido]-4-(dipentylcarbamoyl)butanoate

• ChemBase编号: 105660
• 分子式: C22H31Cl2N2NaO4
• 平均质量: 481.38831
• 单一同位素质量: 480.15585712
• SMILES: [Na+].CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1
• Canonical SMILES: CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)[O-])CCCCC.[Na+]
• InChI: InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1
• InChIKey: JCNPYMDDOUQTBK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 4-[(3,4-dichlorophenyl)formamido]-4-(dipentylcarbamoyl)butanoate
• IUPAC传统名: potassium 4-[(3,4-dichlorophenyl)formamido]-4-(dipentylcarbamoyl)butanoate; sodium 4-[(3,4-dichlorophenyl)formamido]-4-(dipentylcarbamoyl)butanoate
• 别名: LORGLUMIDE SODIUM SALT; (±)-4-[(3,4-Dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoic acid sodium salt; CR 1409; Lorglumide sodium salt

登记号

• CAS号: 1021868-76-7; 97964-56-2
• MDL号: MFCD00083183
• PubChem SID: 24278098; 162093639
• PubChem CID: 23681233

理论计算性质

• Acid pKa: 4.0858684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6993542
• LogD (pH = 7.4): 2.0188227
• Log P: 5.126593
• 摩尔折射率: 130.4135 cm^3
• 极化性: 46.23719 Å^3
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: >10 mg/mL; H2O: soluble10 mg/mL; methanol: soluble28 mg/mL
• 外观: white solid

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: SA3680700
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... CCKAR(886)

详细说明

MP Biomedicals - 02193679

Sodium Salt
A potent, selective non-peptide cholecystokinin receptor antagonist.

Sigma Aldrich - L109

Biochem/physiol Actions
Potent and selective non-peptide cholecystokinin (CCKA) receptor antagonist; orally active.