(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 154569
• 分子式: C28H27Cl2N3O7S
• 平均质量: 620.50088
• 单一同位素质量: 619.09467658
• SMILES: COc1ccc(cc1OC)S(=O)(=O)N1c2ccc(cc2[C@@]([C@@H]1C(=O)N1CCC[C@H]1C(=O)N)(c1ccccc1Cl)O)Cl
• Canonical SMILES: COc1ccc(cc1OC)S(=O)(=O)N1c2ccc(cc2[C@]([C@@H]1C(=O)N1CCC[C@H]1C(=O)N)(O)c1ccccc1Cl)Cl
• InChI: InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
• InChIKey: CEBYCSRFKCEUSW-NAYZPBBASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: relcovaptan
• 别名: (2S)-1-[[(2R,3S)-5-Chloro-3-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)sulfonyl]-2,3-dihydro-3-hydroxy-1H-indol-2-yl]carbonyl]-2-pyrrolidinecarboxamide; SR49059; SR 49059

登记号

• CAS号: 150375-75-0
• MDL号: MFCD00922133
• PubChem SID: 162248707
• PubChem CID: 60943

理论计算性质

• Acid pKa: 7.7218375
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.824296
• LogD (pH = 7.4): 2.6577735
• Log P: 2.8268921
• 摩尔折射率: 152.1818 cm^3
• 极化性: 60.006042 Å^3
• 极化表面积: 139.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: white to off-white powder
• 比旋光度: [α]/D -160 - 190°

安全信息

• 德国WGK号: nwg
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C28H27Cl2N3O7S

详细说明

Sigma Aldrich - S5701

Biochem/physiol Actions
SR 49059 is a potent and selective Arginine Vasopressin (AVP) V1a-receptor antagonist. AVP is a hormone that plays an important part in circulatory and water homoeostasis and is important in renal hemodynamic alterations, water retention, and cardiac remodeling in congestive heart failure (CHF). There are three AVP receptor subtypes V1a, V1b, and V2. All belong to the large rhodopsin-like G-protein-coupled receptor family. V(1a) antagonists improve water balance and cardiac hypertrophy in CHF and might be beneficial for the treatment of water retention and cardiac remodeling in CHF. SR 49059 has also shown initial positive results in the treatment of Raynaud′s disease, dysmenorrhoea, and tocolysis.