(1S,6R)-9-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 389035
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(n[nH]c1CC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2)c1cnccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H18N6O2/c23-14-6-11-3-4-12(9-18-14)22(11)15(24)7-13-19-16(21-20-13)10-2-1-5-17-8-10/h1-2,5,8,11-12H,3-4,6-7,9H2,(H,18,23)(H,19,20,21)/t11-,12+/m1/s1
• InChIKey: CIJKAWQINMEOIT-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 7.5910373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.049744163
• LogD (pH = 7.4): -0.24777871
• Log P: -0.03953303
• 摩尔折射率: 96.9894 cm^3
• 极化性: 33.20592 Å^3
• 极化表面积: 103.87 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: 2
• Log P: 0.33
• LOG S: -3.17
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3