(2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol; oxalic acid

• ChemBase编号: 170247
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: C1C(c2c(/C(=C\CCN(C)C)/c3c1cccc3)cccc2)O.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CN(CC/C=C\1/c2ccccc2CC(c2c1cccc2)O)C
• InChI: InChI=1S/C20H23NO.C2H2O4/c1-21(2)13-7-12-17-16-9-4-3-8-15(16)14-20(22)19-11-6-5-10-18(17)19;3-1(4)2(5)6/h3-6,8-12,20,22H,7,13-14H2,1-2H3;(H,3,4)(H,5,6)/b17-12-
• InChIKey: QFIDJPMHGAQWEF-HBPAQXCTSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol; oxalic acid
• IUPAC传统名: (2Z)-2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol; oxalic acid
• 别名: 5-[3-(Dimethylamino)propylidene]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-ol Oxalate; 10-Hydroxy Amitriptyline Oxalate

登记号

• PubChem SID: 164226157
• PubChem CID: 71748894

理论计算性质

• Acid pKa: 14.257287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.14699037
• LogD (pH = 7.4): 1.2464269
• Log P: 3.578724
• 摩尔折射率: 103.0227 cm^3
• 极化性: 35.88354 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H828100

A metabolite of Amitriptyline (A633350).

参考文献

• Iwasaki, M., et al.: J. Biol. Chem., 268, 759 (1993)
• Geertsen, S., et al.: Xenobiotica, 25, 895 (1993)
• Mautz, D., et al.: Drug Metab. Dispos., 23, 513 (1993)
• de Groot, M., et al.: J. Med. Chem., 42, 1515 (1993)