(1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 354126
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4nn[nH]c4cc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H20N6O2/c27-19(13-5-7-17-18(9-13)23-24-22-17)25-10-14-4-6-16(12-25)26(20(14)28)11-15-3-1-2-8-21-15/h1-3,5,7-9,14,16H,4,6,10-12H2,(H,22,23,24)/t14-,16+/m0/s1
• InChIKey: CTWXMXHQPHKPTG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.206273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9267106
• LogD (pH = 7.4): 0.8836011
• Log P: 0.94521695
• 摩尔折射率: 102.4081 cm^3
• 极化性: 39.78748 Å^3
• 极化表面积: 95.08 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: -0.08
• LOG S: -1.89
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3