(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride

• ChemBase编号: 166430
• 分子式: C21H25ClN2O4S
• 平均质量: 436.9522
• 单一同位素质量: 436.12235597
• SMILES: c1(ccc(cc1)[C@H]1[C@H](C(=O)N(c2c(S1)cccc2)CCN(C)C)OC(=O)C)O.Cl
• Canonical SMILES: CN(CCN1c2ccccc2S[C@H]([C@H](C1=O)OC(=O)C)c1ccc(cc1)O)C.Cl
• InChI: InChI=1S/C21H24N2O4S.ClH/c1-14(24)27-19-20(15-8-10-16(25)11-9-15)28-18-7-5-4-6-17(18)23(21(19)26)13-12-22(2)3;/h4-11,19-20,25H,12-13H2,1-3H3;1H/t19-,20+;/m1./s1
• InChIKey: ZNPGBHQQNJBDCH-FDOHDBATSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate hydrochloride
• IUPAC传统名: (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl acetate hydrochloride
• 别名: (2S,3S)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-hydroxyphenyl)-1,5-benzothiazepin-4(5H)-one Hydrochloride; (2S-cis)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-hydroxyphenyl)-1,5-benzothiazepin-4(5H)-one Hydrochloride; O-Desmethyl Diltiazem Hydrochloride

登记号

• CAS号: 142926-07-6
• PubChem SID: 162260563
• PubChem CID: 71315732

理论计算性质

• Acid pKa: 9.5085125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.033808757
• LogD (pH = 7.4): 1.7367845
• Log P: 2.4000847
• 摩尔折射率: 109.884 cm^3
• 极化性: 42.908062 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 218-224°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - D291605

A metabolite of Diltiazem (D460620), an antianginal, antihypertensive pharmaceutical.

参考文献

• Li, R., et al.: J. Med. Chem., 35, 3246 (1992)