1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 486614
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: N1(C(=O)COc2c(OC)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccccc1OCC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H19NO3/c1-18-13-4-2-3-5-14(13)19-10-15(17)16-9-11-6-7-12(16)8-11/h2-5,11-12H,6-10H2,1H3/t11-,12-/m0/s1
• InChIKey: AOXGTMMXASQAOO-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: (1S*,4S*)-2-[(2-methoxyphenoxy)acetyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 16.548431
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5778693
• LogD (pH = 7.4): 1.5778693
• Log P: 1.5778693
• 摩尔折射率: 71.2368 cm^3
• 极化性: 28.012589 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.52
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3