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

• ChemBase编号: 362764
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)N(C)C)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)N(C)C
• InChI: InChI=1S/C18H25N3O3/c1-19(2)18(24)21-10-13-7-8-15(12-21)20(9-13)11-14-5-3-4-6-16(14)17(22)23/h3-6,13,15H,7-12H2,1-2H3,(H,22,23)/t13-,15-/m1/s1
• InChIKey: GQRNWHXGIJOXHI-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2069526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3983092
• LogD (pH = 7.4): -1.4236933
• Log P: -1.3978378
• 摩尔折射率: 92.4697 cm^3
• 极化性: 35.331707 Å^3
• 极化表面积: 64.09 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: 2.05
• LOG S: -3.37
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3