6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid

• ChemBase编号: 856974
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2ncc(C(=O)O)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-20(25)17-7-9-19(21-10-17)23-13-16-6-8-18(14-23)22(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2,(H,24,25)/t16-,18-/m1/s1
• InChIKey: DRFQBCSVEJJPEL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid
• 别名: 6-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9508001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24999239
• LogD (pH = 7.4): 0.46635035
• Log P: 0.50818014
• 摩尔折射率: 98.3835 cm^3
• 极化性: 37.286488 Å^3
• 极化表面积: 56.67 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: 2.81
• LOG S: -4.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4