3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide

• ChemBase编号: 819411
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)CCC(=O)N(c1c(C)cccc1)CC
• Canonical SMILES: CCN(c1ccccc1C)C(=O)CCN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H26N2O/c1-3-20(17-7-5-4-6-14(17)2)18(21)10-11-19-13-15-8-9-16(19)12-15/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16-/m0/s1
• InChIKey: VQABINUAEFXPEG-HOTGVXAUSA-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-ethyl-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide
• 别名: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 19.843561
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.52666104
• LogD (pH = 7.4): 0.70230544
• Log P: 2.875336
• 摩尔折射率: 86.5073 cm^3
• 极化性: 33.628445 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5