2-{[4-(3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase编号: 589077
• 分子式: C28H42N4O4
• 平均质量: 498.65748
• 单一同位素质量: 498.32060584
• SMILES: N1(C(=O)CCN2C3CC(C2)CC3)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CCN1CC2CC1CC2)CC
• InChI: InChI=1S/C28H42N4O4/c1-3-29(4-2)28(35)21-36-25-18-31(14-12-22-8-6-5-7-9-22)27(34)20-32(19-25)26(33)13-15-30-17-23-10-11-24(30)16-23/h5-9,23-25H,3-4,10-21H2,1-2H3
• InChIKey: WSKGQOVAENBRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC传统名: 2-{[4-(3-{2-azabicyclo[2.2.1]heptan-2-yl}propanoyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• 别名: 2-{[4-[3-(2-azabicyclo[2.2.1]hept-2-yl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 19.289917
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2745318
• LogD (pH = 7.4): -1.1484662
• Log P: 1.1519507
• 摩尔折射率: 139.9498 cm^3
• 极化性: 54.508427 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -1.29
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 9