methyl 4-hydroxy-3-(1-phenyl-3-{[(2H7)propan-2-yl]amino}propyl)benzoate

• ChemBase编号: 163728
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1cc(cc(c1O)C(CCNC(C)C)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(c1ccccc1)CCNC(C)C)O
• InChI: InChI=1S/C20H25NO3/c1-14(2)21-12-11-17(15-7-5-4-6-8-15)18-13-16(20(23)24-3)9-10-19(18)22/h4-10,13-14,17,21-22H,11-12H2,1-3H3
• InChIKey: BXVUSHZWMYUKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-3-(1-phenyl-3-{[(^2H₇)propan-2-yl]amino}propyl)benzoate
• IUPAC传统名: methyl 4-hydroxy-3-{1-phenyl-3-[(^2H₇)propan-2-ylamino]propyl}benzoate
• 别名: 4-Hydroxy-3-[3-[(1-methylethyl-d7)amino]-1-phenylpropyl]-benzoic Acid Methyl Ester; rac 5-Carboxy Desisopropyl Tolterodine-d7 Methyl Ester

登记号

• PubChem SID: 162257863
• PubChem CID: 71314534

理论计算性质

• Acid pKa: 8.699114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96098787
• LogD (pH = 7.4): 1.8751305
• Log P: 3.0100996
• 摩尔折射率: 96.4792 cm^3
• 极化性: 37.447548 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Dimethyl Sulfoxide; Methanol
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C177937

A protected metabolite of Tolterodine (T535800).

参考文献

• Lowry, O., et al.: J. Biol. Chem., 193, 265 (1951)
• Andersson, K., et al.: Drugs, 35, 477 (1951)
• Chiu, S., et al.: J. Pharmacol. Toxicol. Methods, 29, 77 (1951)
• Shimada, T., et al.: J. Pharmacol. Exp. Ther., 270, 414 (1951)
• Postlind, H., et al.: Drug M