2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide

• ChemBase编号: 326526
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C(=O)N)cccn3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H21N5O2/c20-17(25)16-5-3-9-22-18(16)23-10-13-6-7-15(12-23)24(19(13)26)11-14-4-1-2-8-21-14/h1-5,8-9,13,15H,6-7,10-12H2,(H2,20,25)/t13-,15+/m0/s1
• InChIKey: DACGQKDLTIFLAF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• 别名: 2-[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.743429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49366286
• LogD (pH = 7.4): 0.65226996
• Log P: 0.6546574
• 摩尔折射率: 97.1998 cm^3
• 极化性: 36.601845 Å^3
• 极化表面积: 92.42 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: -0.41
• LOG S: -1.42
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4