(5S)-3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-2-one hydrochloride

• ChemBase编号: 176210
• 分子式: C19H25ClN2O
• 平均质量: 332.8676
• 单一同位素质量: 332.16554111
• SMILES: c12c3cccc1C(=O)N(C[C@H]2CCC3)[C@@H]1C2CCN(C1)CC2.Cl
• Canonical SMILES: O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@H]1CN2CCC1CC2.Cl
• InChI: InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17+;/m1./s1
• InChIKey: OLDRWYVIKMSFFB-KALLACGZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),9(13),10-trien-2-one hydrochloride
• IUPAC传统名: (5S)-3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(12),9(13),10-trien-2-one hydrochloride
• 别名: (3aS)-2-(3R)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one Hydrochloride; RS 25233-197; (S,R)-Palonosetron Hydrochloride; Palonosetron Hydrochloride

登记号

• CAS号: 135729-76-9; 135729-75-8
• PubChem SID: 164232120
• PubChem CID: 18651161

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.109810375
• LogD (pH = 7.4): 1.8701022
• Log P: 2.5460126
• 摩尔折射率: 88.5213 cm^3
• 极化性: 33.791428 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: 5HT(3) receptor antagonist

产品相关信息

• 成盐信息: HCl
• 应用领域: Antiemetic used in the prevention and treatment of chemotherapy-induced nausea and vomiting (CINV)

详细说明

Toronto Research Chemicals - P165810

The (S,R)-enantiomer of Palonosetron (P165800), a potent and selective antagonist, with 5-HT3 receptor in vitro. An impurity of Palonosetron.

参考文献

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