(1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 3-hydroxy-2-phenylpropanoate hydrobromide

• ChemBase编号: 118990
• 分子式: C17H22BrNO4
• 平均质量: 384.26488
• 单一同位素质量: 383.07322019
• SMILES: [C@H]12[C@H](O1)[C@H]1N([C@@H]2C[C@@H](C1)OC(=O)C(c1ccccc1)CO)C.Br
• Canonical SMILES: OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)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+
• InChIKey: WTGQALLALWYDJH-XMCURJOZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 3-hydroxy-2-phenylpropanoate hydrobromide
• IUPAC传统名: (1R,2R,4S,5S,7R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 3-hydroxy-2-phenylpropanoate hydrobromide
• 别名: (1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]nonan-7-yl 3-hydroxy-2-phenylpropanoate hydrobromide

登记号

• PubChem SID: 162107371
• PubChem CID: 51051761

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: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HBr