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

• ChemBase编号: 670032
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C17H24N4O/c1-11-8-15(12-4-3-5-12)19-17(18-11)21-9-13-6-7-14(10-21)20(2)16(13)22/h8,12-14H,3-7,9-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: NXXVPQUJOMRQSZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-6-methyl-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): 2.0254366
• LogD (pH = 7.4): 2.0805886
• Log P: 2.0813403
• 摩尔折射率: 85.8248 cm^3
• 极化性: 32.489597 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2