(1R,2R,3Z,5R)-2,6,6-trimethyl-3-[(pyridin-3-ylmethyl)imino]bicyclo[3.1.1]heptan-2-ol

• ChemBase编号: 177159
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: C1([C@@H]2C/C(=N/Cc3cccnc3)/[C@@]([C@H]1C2)(O)C)(C)C
• Canonical SMILES: CC1(C)[C@@H]2C/C(=N/Cc3cccnc3)/[C@]([C@H]1C2)(C)O
• InChI: InChI=1S/C16H22N2O/c1-15(2)12-7-13(15)16(3,19)14(8-12)18-10-11-5-4-6-17-9-11/h4-6,9,12-13,19H,7-8,10H2,1-3H3/b18-14-/t12-,13-,16-/m1/s1
• InChIKey: WTPZHVGWFTXKIG-SSDDTNBSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3Z,5R)-2,6,6-trimethyl-3-[(pyridin-3-ylmethyl)imino]bicyclo[3.1.1]heptan-2-ol
• IUPAC传统名: (1R,2R,3Z,5R)-2,6,6-trimethyl-3-[(pyridin-3-ylmethyl)imino]bicyclo[3.1.1]heptan-2-ol
• 别名: (1R,2R,5R)-2,6,6-trimethyl-3-[(3-pyridinylmethyl)imino]-bicyclo[3.1.1]heptan-2-ol; Z-3-(3-Pyridinylmethyl)imino-10β-piran-2-ol

登记号

• CAS号: 918625-33-9
• PubChem SID: 164233069
• PubChem CID: 10999753

理论计算性质

• Acid pKa: 13.674308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9351256
• LogD (pH = 7.4): 2.1208699
• Log P: 2.123796
• 摩尔折射率: 75.5031 cm^3
• 极化性: 29.572634 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Tetrahydrofuran; Toluene
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - P991680

Used in the preparation of tabacco alkaloids.