(1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 557385
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1c(OCC=C)cccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N2O4/c1-2-9-26-19-6-4-3-5-15(19)12-23-13-17-10-18(23)22(25)24(17)16-7-8-20-21(11-16)28-14-27-20/h2-8,11,17-18H,1,9-10,12-14H2/t17-,18-/m0/s1
• InChIKey: BXZPZUTUWPLYIM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2H-1,3-benzodioxol-5-yl)-5-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-[2-(allyloxy)benzyl]-2-(1,3-benzodioxol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.392593
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2472105
• LogD (pH = 7.4): 2.8589633
• Log P: 2.876439
• 摩尔折射率: 103.8142 cm^3
• 极化性: 40.657074 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -1.72
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6