2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase编号: 856464
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(C(=O)O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1C(=O)O)C1CCC1
• InChI: InChI=1S/C20H26N2O3/c23-19(15-5-3-6-15)22-11-14-8-9-17(13-22)21(10-14)12-16-4-1-2-7-18(16)20(24)25/h1-2,4,7,14-15,17H,3,5-6,8-13H2,(H,24,25)/t14-,17-/m1/s1
• InChIKey: YYBXRYWKVVDMJA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• 别名: 2-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.206066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2880279
• LogD (pH = 7.4): -0.31168014
• Log P: -0.28750727
• 摩尔折射率: 95.9998 cm^3
• 极化性: 37.14084 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4