(1S,5R)-6-benzyl-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 384070
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)OC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-25-18-9-17(20-13-21-18)22-11-15-7-8-16(12-22)23(19(15)24)10-14-5-3-2-4-6-14/h2-6,9,13,15-16H,7-8,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: QITWPQUTEVZPCG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6038897
• LogD (pH = 7.4): 2.6702492
• Log P: 2.671166
• 摩尔折射率: 96.3984 cm^3
• 极化性: 36.274136 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.09
• LOG S: -3.45
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4