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

• ChemBase编号: 657813
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-4-7-20-13-6-5-12(16(20)21)9-19(10-13)15-14(24(3,22)23)8-17-11(2)18-15/h8,12-13H,4-7,9-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: JBHQDXXXXHRKAS-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.544735
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8532818
• LogD (pH = 7.4): 0.85350794
• Log P: 0.8535108
• 摩尔折射率: 92.9097 cm^3
• 极化性: 35.657955 Å^3
• 极化表面积: 83.47 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: 0
• Log P: -0.27
• LOG S: -2.85
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4