6-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 665599
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1([C@@H]2CN(CC[C@H]1CC2)C)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H21N3O2/c1-17-8-7-12-5-6-13(10-17)18(12)9-11-3-2-4-14(16-11)15(19)20/h2-4,12-13H,5-10H2,1H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: NNGYCHMZABAFJW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2276635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0505316
• LogD (pH = 7.4): -1.4932387
• Log P: -1.4887967
• 摩尔折射率: 76.6027 cm^3
• 极化性: 29.929874 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.01
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3