9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide

• ChemBase编号: 177717
• 分子式: C17H22BrNO4
• 平均质量: 384.26488
• 单一同位素质量: 383.07322019
• SMILES: Br.O(C(=O)[C@@H](c1ccccc1)CO)C1CC2C3C(C(N2C)C1)O3
• Canonical SMILES: OC[C@H](c1ccccc1)C(=O)OC1CC2N(C(C1)C1C2O1)C.Br
• InChI: InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13?,14?,15?,16?;/m1./s1
• InChIKey: WTGQALLALWYDJH-VTEZLSFDSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide
• IUPAC传统名: 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide
• 别名: (αS)-α-(Hydroxymethyl)benzeneacetic Acid; Hyoscine Hydrobromide Trihydrate, (1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Ester Hydrobromide Trihydrate; Scopolammonium Bromide Trihydrate; Scopolamine Hydrobromide Trihydrate

登记号

• CAS号: 114-49-8
• PubChem SID: 164233627
• PubChem CID: 11957688

理论计算性质

• Acid pKa: 15.14574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56972116
• LogD (pH = 7.4): 0.7621961
• Log P: 0.8949523
• 摩尔折射率: 79.7213 cm^3
• 极化性: 32.014694 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 193-196°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - S200000

An acetylcholine antagonist. Used in treatment of motion sickness; antiemetic; antispasmodic; mydriatic; preanesthetic medicant.

参考文献

• Brand, J.J., et al.: Lancet, 2, 232 (1970)
• Bowles, J.B., et al.: Anaesthesia, 34, 476 (1970)
• Clissold, S.P., et al.: Drugs, 29, 189 (1970)
• Muhtadi, F.J., et al.: Anal. Profiles Drug Subs., 19, 477 (1970)