2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-methoxyphenyl)methyl]-N-propylacetamide

• ChemBase编号: 737231
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(CC(=O)N(Cc2ccc(cc2)OC)CCC)[C@H]2C[C@H](C1)CC2
• Canonical SMILES: CCCN(C(=O)CN1C[C@H]2C[C@H]1CC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O2/c1-3-10-20(12-15-5-8-18(23-2)9-6-15)19(22)14-21-13-16-4-7-17(21)11-16/h5-6,8-9,16-17H,3-4,7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KFOZNTIKUNWTNG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• IUPAC传统名: 2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• 别名: 2-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-(4-methoxybenzyl)-N-propylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06649615
• LogD (pH = 7.4): 1.7075583
• Log P: 2.5562677
• 摩尔折射率: 92.5889 cm^3
• 极化性: 36.220394 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7