(1S,6R)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 665255
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(ncc(CN2C[C@H]3N[C@@H](CC2)CC3)cn1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H21N5/c1-2-7-18-16(3-1)17-19-9-13(10-20-17)11-22-8-6-14-4-5-15(12-22)21-14/h1-3,7,9-10,14-15,21H,4-6,8,11-12H2/t14-,15+/m1/s1
• InChIKey: MKGUVUSVNZBZLJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3427138
• LogD (pH = 7.4): -1.7043917
• Log P: 1.472325
• 摩尔折射率: 96.6494 cm^3
• 极化性: 34.26997 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.9
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3