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

• ChemBase编号: 72721
• 分子式: C30H41NO7
• 平均质量: 527.64904
• 单一同位素质量: 527.28830266
• SMILES: c1c(cccc1)[C@@H](CCN(C(C)C)C(C)C)c1c(ccc(c1)CO)OC(=O)C(C)C.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C26H37NO3.C4H4O4/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;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m1./s1
• InChIKey: MWHXMIASLKXGBU-RNCYCKTQSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-but-2-enedioic acid 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl 2-methylpropanoate
• IUPAC传统名: fesoterodine; fumaric acid
• 别名: Toviaz; Fesoterodine fumarate

登记号

• CAS号: 286930-03-8
• PubChem SID: 162037642
• PubChem CID: 9849808

理论计算性质

• 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: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: mAChRs

产品相关信息

• 成盐信息: fumarate

详细说明

Selleck Chemicals - S2240

Biological Activity:
Fesoterodine fumarate (Toviaz) is an antimuscarinic agent and is rapidly de-esterified to its active metabolite 5-hydroxymethyl tolterodine that is a muscarinic receptor antagonist. Fesoterodine fumarate (Toviaz) is used to treat the symptoms of overactive bladder. Fesoterodine fumarate (Toviaz) is unique in that the parent compound has no antimuscarinic efficacy due to its rapid and complete hydrolysis after oral administration. The active metabolite, 5-hydroxymethyl tolterodine, is responsible for all of the antimuscarinic effects. [1][2]

参考文献

• Gomelsky A et al. Drugs Today (Barc). 2010 Feb;46(2):81-90.