(1R,5S)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 355289
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C18H28N4/c1-2-4-16(5-3-1)18-20-9-15(10-21-18)13-22-12-14-6-7-17(22)11-19-8-14/h9-10,14,16-17,19H,1-8,11-13H2/t14-,17+/m1/s1
• InChIKey: HCQFZCCMNYELSW-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.01
• 极化表面积: 41.05 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7737199
• LogD (pH = 7.4): -0.27109984
• Log P: 2.4496126
• 摩尔折射率: 89.6684 cm^3
• 极化性: 35.116283 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3