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

• ChemBase编号: 585810
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C16H24N6O2/c1-24-5-4-21-8-12-2-3-14(21)10-20(7-12)9-13-6-15(23)22-16(19-13)17-11-18-22/h6,11-12,14H,2-5,7-10H2,1H3,(H,17,18,19)/t12-,14+/m0/s1
• InChIKey: AYKGVDXBXTWUKQ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[(1S*,5R*)-6-(2-methoxyethyl)-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: 10.450337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0970333
• LogD (pH = 7.4): -1.6049436
• Log P: 0.043692604
• 摩尔折射率: 94.2256 cm^3
• 极化性: 34.578983 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -0.69
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5