3-cyclopentyl-4-[(2S)-2-hydroxy-3-{[2-(2H3)methyl(2H6)propan-2-yl]amino}propoxy]phenol hydrochloride

• ChemBase编号: 171045
• 分子式: C18H30ClNO3
• 平均质量: 343.8887
• 单一同位素质量: 343.19142151
• SMILES: c1c(ccc(c1C1CCCC1)OC[C@H](CNC(C)(C)C)O)O.Cl
• Canonical SMILES: O[C@H](COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C.Cl
• InChI: InChI=1S/C18H29NO3.ClH/c1-18(2,3)19-11-15(21)12-22-17-9-8-14(20)10-16(17)13-6-4-5-7-13;/h8-10,13,15,19-21H,4-7,11-12H2,1-3H3;1H/t15-;/m0./s1
• InChIKey: IRXCLCQOLQYHQP-RSAXXLAASA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-4-[(2S)-2-hydroxy-3-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}propoxy]phenol hydrochloride
• IUPAC传统名: 3-cyclopentyl-4-[(2S)-2-hydroxy-3-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}propoxy]phenol hydrochloride
• 别名: 3-Cyclopentyl-4-[(2S)-3-[(1,1-dimethylethyl-d9)amino]-2-hydroxypropoxy]phenol Hydrochloride; (S)-3-Cyclopentyl-4-[3-[(1,1-dimethylethyl-d9)amino]-2-hydroxypropoxy]phenol Hydrochloride; (S)-4-Hydroxy Penbutolol-d9 Hydrochloride

登记号

• PubChem SID: 164226955
• PubChem CID: 71749234

理论计算性质

• Acid pKa: 10.198081
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.040713277
• LogD (pH = 7.4): 0.94549
• Log P: 2.7605824
• 摩尔折射率: 88.5852 cm^3
• 极化性: 35.045265 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H948947

A hydroxylated labelled metabolite of Penbutolol (P220500).

参考文献

• Giudicelli, J., et al.: Br. J. Clin. Pharmacol., 4, 135 (1977)
• Lehr, K., et a.l.: Arzneim.-Forsch., 37, 1373 (1977)
• Radulovic, D., et al.: J. Pharm. Biomed. Anal., 8, 739 (1977)