2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase编号: 855680
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3c(C(=O)O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H23N3O3/c25-20(16-7-9-22-10-8-16)24-12-15-5-6-18(14-24)23(11-15)13-17-3-1-2-4-19(17)21(26)27/h1-4,7-10,15,18H,5-6,11-14H2,(H,26,27)/t15-,18-/m1/s1
• InChIKey: FCDHLCIRBKCXIQ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• 别名: 2-{[(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzoic acid

理论计算性质

Provided by Chembridge

• LOG S: -2.75
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.04

JChem

• 摩尔折射率: 102.5132 cm^3
• 极化性: 38.98482 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.926245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87623686
• LogD (pH = 7.4): -0.9078751
• Log P: -0.8745654