2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 343705
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n12c(=O)c(C(=O)N3C[C@@H]4N([C@H](CC3)CC4)C)c[nH]c1cc(n2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C16H21N5O2/c1-10-7-14-17-8-13(16(23)21(14)18-10)15(22)20-6-5-11-3-4-12(9-20)19(11)2/h7-8,11-12,17H,3-6,9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: QSXROGKLACFVSB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.8877535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2597306
• LogD (pH = 7.4): -1.6294405
• Log P: -0.18805853
• 摩尔折射率: 86.9052 cm^3
• 极化性: 32.527927 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.19
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 1