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

• ChemBase编号: 640830
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: C1(=O)N([C@H]2CN(c3nc(ccn3)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccc(n1)C
• InChI: InChI=1S/C15H22N4O/c1-3-8-19-13-5-4-12(14(19)20)9-18(10-13)15-16-7-6-11(2)17-15/h6-7,12-13H,3-5,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: AKNYMUKRUDNKBS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylpyrimidin-2-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylpyrimidin-2-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-methylpyrimidin-2-yl)-6-propyl-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): 1.5877098
• LogD (pH = 7.4): 1.6047142
• Log P: 1.6049356
• 摩尔折射率: 78.5057 cm^3
• 极化性: 29.61459 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3