(1S,5R)-6-benzyl-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 412202
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)CCC)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-7-19-12-21(24-16(2)23-19)25-14-18-10-11-20(15-25)26(22(18)27)13-17-8-5-4-6-9-17/h4-6,8-9,12,18,20H,3,7,10-11,13-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: MXWNVXXCATTZHM-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(2-methyl-6-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(2-methyl-6-propyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8644042
• LogD (pH = 7.4): 4.0542655
• Log P: 4.149667
• 摩尔折射率: 108.0655 cm^3
• 极化性: 40.960594 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5