(1S,5R)-6-benzyl-3-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 842194
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C20H22N6O2/c27-18-8-16(23-20-21-13-22-26(18)20)11-24-10-15-6-7-17(12-24)25(19(15)28)9-14-4-2-1-3-5-14/h1-5,8,13,15,17H,6-7,9-12H2,(H,21,22,23)/t15-,17+/m0/s1
• InChIKey: AKFKSCFEQIIJLX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 5-{[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.420956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65276366
• LogD (pH = 7.4): 0.99274755
• Log P: 1.3600581
• 摩尔折射率: 107.4679 cm^3
• 极化性: 39.465115 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4