(1S,6R)-9-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 636506
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2[C@H]3CC(=O)NC[C@@H]2CC3)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C20H31N5O/c1-3-4-15-11-19(23-14(2)22-15)24-9-7-16(8-10-24)25-17-5-6-18(25)13-21-20(26)12-17/h11,16-18H,3-10,12-13H2,1-2H3,(H,21,26)/t17-,18+/m1/s1
• InChIKey: GQYALHABXWTAJK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.163703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5759678
• LogD (pH = 7.4): -0.19020408
• Log P: 2.1692047
• 摩尔折射率: 103.7746 cm^3
• 极化性: 39.533978 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.07
• LOG S: -2.72
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4