benzyl (3aS,7aS)-2-(bromomethyl)-octahydrofuro[3,2-b]pyridine-4-carboxylate

• ChemBase编号: 161453
• 分子式: C16H20BrNO3
• 平均质量: 354.2389
• 单一同位素质量: 353.06265551
• SMILES: N1(CCC[C@H]2[C@@H]1CC(O2)CBr)C(=O)OCc1ccccc1
• Canonical SMILES: BrCC1O[C@@H]2[C@H](C1)N(CCC2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H20BrNO3/c17-10-13-9-14-15(21-13)7-4-8-18(14)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2/t13?,14-,15-/m0/s1
• InChIKey: GKBRQWNILJEDKY-FGRDXJNISA-N

名称和登记号

名称

• IUPAC标准名: benzyl (3aS,7aS)-2-(bromomethyl)-octahydrofuro[3,2-b]pyridine-4-carboxylate
• IUPAC传统名: benzyl (3aS,7aS)-2-(bromomethyl)-hexahydro-2H-furo[3,2-b]pyridine-4-carboxylate
• 别名: (3aR,7aR)-rel-2-(Bromomethyl)hexahydro-furo[3,2-b]pyridine-4(2H)-carboxylic Acid Phenylmethyl Ester; (3aS*,7aS*)-Benzyl 2-(bromomethyl)hexahydrofuro[3,2-b]pyridine-4(2H)-carboxylate

登记号

• CAS号: 244056-98-2
• PubChem SID: 162255588
• PubChem CID: 10522041

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0373712
• LogD (pH = 7.4): 3.0373712
• Log P: 3.0373712
• 摩尔折射率: 83.3138 cm^3
• 极化性: 32.59906 Å^3
• 极化表面积: 38.77 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: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Oil