(1S,4S)-2-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 573827
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H23NO3/c1-3-9-22-16-8-6-14(11-17(16)21-4-2)18(20)19-12-13-5-7-15(19)10-13/h3,6,8,11,13,15H,1,4-5,7,9-10,12H2,2H3/t13-,15-/m0/s1
• InChIKey: GOHJLGMXXZTEIW-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[4-(allyloxy)-3-ethoxybenzoyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8455265
• LogD (pH = 7.4): 2.8455267
• Log P: 2.8455267
• 摩尔折射率: 86.3197 cm^3
• 极化性: 33.06979 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.75
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6