2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

• ChemBase编号: 178586
• 分子式: C22H31NO
• 平均质量: 325.48764
• 单一同位素质量: 325.24056462
• SMILES: c1cc(cc(c1O)[C@H](CCN(C(C)C)C(C)C)c1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O
• InChI: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1
• InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
• IUPAC传统名: (+)-tolterodine
• 别名: 2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol; (R)-(+)-N,N-Diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropylamine; (R)-Tolterodine; Kabi 2234; PNU 200583; Tolterodine; R-(+)-Tolterodine

登记号

• CAS号: 124937-51-5
• PubChem SID: 164234496
• PubChem CID: 443879

理论计算性质

• Acid pKa: 10.279249
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3333476
• LogD (pH = 7.4): 2.7616951
• Log P: 5.116409
• 摩尔折射率: 103.9572 cm^3
• 极化性: 40.39475 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pale Yellow Gel

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T535795

A muscarinic receptor antagonist. Used in the treatment of urinary incontinence.

参考文献

• Nilvebrant, L., et al.: Life Sci., 60, 1129 (1997)
• Nilvebrant, L., et al.: Eur. J. Pharmacol., 327, 195 (1997)
• Brynne, N., et al.: Int. J. Clin. Pharmacol. Ther., 35, 287 (1997)