1-{4-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 673207
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(N2C[C@@H]3N([C@H](CC2)CC3)C)nc(c(cn1)C(=O)C)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C15H22N4O/c1-10-14(11(2)20)8-16-15(17-10)19-7-6-12-4-5-13(9-19)18(12)3/h8,12-13H,4-7,9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: PSRHYGMVDMFCGG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]pyrimidin-5-yl}ethanone
• 别名: 1-{4-methyl-2-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.754046
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6242604
• LogD (pH = 7.4): 0.14886613
• Log P: 0.9579939
• 摩尔折射率: 79.8881 cm^3
• 极化性: 29.983595 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2