(1S,5R)-3-(2-acetylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 589870
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(C(=O)C)cccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-14(24)18-7-2-3-8-19(18)21(26)22-12-16-9-10-17(13-22)23(20(16)25)11-15-5-4-6-15/h2-3,7-8,15-17H,4-6,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: TYKBOXDJMWOCES-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-acetylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-acetylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-acetylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.479448
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8117007
• LogD (pH = 7.4): 1.8117014
• Log P: 1.8117014
• 摩尔折射率: 99.4203 cm^3
• 极化性: 38.025932 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.22
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4