(1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 541379
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(ncc(CN2C[C@H]3N[C@@H](CC2)CC3)cn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H28N4/c1-2-4-15(5-3-1)18-19-10-14(11-20-18)12-22-9-8-16-6-7-17(13-22)21-16/h10-11,15-17,21H,1-9,12-13H2/t16-,17+/m1/s1
• InChIKey: MCHYEXFLRUNGQQ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1694677
• LogD (pH = 7.4): -0.7195249
• Log P: 2.451554
• 摩尔折射率: 89.5938 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
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.39
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3