(1R,9R)-11-[3-(2,6-dibromo-4-methylphenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase编号: 196172
• 分子式: C21H25Br2ClN2O3
• 平均质量: 548.6958
• 单一同位素质量: 545.99204435
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(cc(cc2Br)C)Br)O)cccc1=O.Cl
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1c(Br)cc(cc1Br)C.Cl
• InChI: InChI=1S/C21H24Br2N2O3.ClH/c1-13-5-17(22)21(18(23)6-13)28-12-16(26)11-24-8-14-7-15(10-24)19-3-2-4-20(27)25(19)9-14;/h2-6,14-16,26H,7-12H2,1H3;1H
• InChIKey: BSKXQSQXSHGZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-[3-(2,6-dibromo-4-methylphenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC传统名: (1R,9R)-11-[3-(2,6-dibromo-4-methylphenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

登记号

• PubChem SID: 164252082
• PubChem CID: 52993824

理论计算性质

• Acid pKa: 14.078882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49286747
• LogD (pH = 7.4): 2.2664952
• Log P: 3.1678357
• 摩尔折射率: 119.0245 cm^3
• 极化性: 44.90355 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds