5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methoxyphenol

• ChemBase编号: 373917
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N2O4/c1-26-18-8-6-15(9-17(18)23)20(25)22-11-13-5-7-16(22)12-21(10-13)19(24)14-3-2-4-14/h6,8-9,13-14,16,23H,2-5,7,10-12H2,1H3/t13-,16+/m0/s1
• InChIKey: YDQCCSZTJFNQHY-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methoxyphenol
• IUPAC传统名: 5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methoxyphenol
• 别名: 5-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.266681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6783913
• LogD (pH = 7.4): 1.672646
• Log P: 1.6784666
• 摩尔折射率: 97.5168 cm^3
• 极化性: 37.434868 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3