(1S,4S)-2-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 633261
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: N1(C(=O)c2c(OCC(=C)C)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H21NO2/c1-12(2)11-20-16-6-4-3-5-15(16)17(19)18-10-13-7-8-14(18)9-13/h3-6,13-14H,1,7-11H2,2H3/t13-,14-/m0/s1
• InChIKey: NRIPVTIOHOYBBF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8897512
• LogD (pH = 7.4): 2.8897512
• Log P: 2.8897512
• 摩尔折射率: 79.3899 cm^3
• 极化性: 30.55306 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.7
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4