3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

• ChemBase编号: 326512
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)CC(=O)Nc2cc(ccc2OC)OC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(=O)N1C[C@@H]2C[C@@H]1CC2)OC
• InChI: InChI=1S/C17H22N2O4/c1-22-13-5-6-15(23-2)14(8-13)18-16(20)9-17(21)19-10-11-3-4-12(19)7-11/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,18,20)/t11-,12-/m0/s1
• InChIKey: PHUYANAILWMPMI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
• 别名: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 11.942781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2298247
• LogD (pH = 7.4): 1.2298129
• Log P: 1.2298248
• 摩尔折射率: 86.3593 cm^3
• 极化性: 32.919937 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.22
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5