2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 518053
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H24N4O2/c1-22-8-7-19-9-12-4-5-13(19)11-20(10-12)16-14(15(17)21)3-2-6-18-16/h2-3,6,12-13H,4-5,7-11H2,1H3,(H2,17,21)/t12-,13-/m1/s1
• InChIKey: XLWUBTGACKDMBW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• 别名: 2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.744411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.215946
• LogD (pH = 7.4): -0.45670095
• Log P: 0.6789453
• 摩尔折射率: 86.6366 cm^3
• 极化性: 32.59202 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.01
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5