2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate

• ChemBase编号: 4440
• 分子式: C26H37NO3
• 平均质量: 411.57688
• 单一同位素质量: 411.27734405
• SMILES: CC(C)C(=O)Oc1c(cc(cc1)CO)[C@H](CCN(C(C)C)C(C)C)c1ccccc1
• Canonical SMILES: OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1
• InChIKey: DCCSDBARQIPTGU-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate
• IUPAC传统名: fesoterodine
• 商标名: Toviaz
• 别名: Fesoterodine

登记号

• CAS号: 286930-03-8
• PubChem SID: 160967872; 99443256
• PubChem CID: 6918558

理论计算性质

JChem

• Acid pKa: 14.983366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2074366
• LogD (pH = 7.4): 2.650366
• Log P: 5.698895
• 摩尔折射率: 124.0848 cm^3
• 极化性: 48.53328 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.45
• LOG S: -5.3
• 溶解度: 2.05e-03 g/l

详细说明

DrugBank - DB06702

• Drug Groups: approved
• Description: Fesoterodine is an antimuscarinic prodrug used for treating overactive bladder syndrome.
• Indication: For the treatment of overactive bladder (with symptoms of urinary frequency, urgency, or urge incontinence).
• Pharmacology: Fesoterodine is a prodrug. In vivo it is broken down into its active metabolite, 5-hydroxymethyl tolterodine, by plasma esterases. The 5-hydroxymethyl metabolite, which exhibits an antimuscarinic activity. Both urinary bladder contraction and salivation are mediated via cholinergic muscarinic receptors. Therefore, acting as a competitive muscarinic receptor antagonist, fesoterodine ultimately acts to decrease the detrusor pressure by its muscarinic antagonism, thereby decreasing bladder contraction and consequently, the urge to urinate.
• Affected Organisms: Humans and other mammals
• Half Life: 7-8 hours for the active metabolite.
• External Links: Wikipedia; RxList