(1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 639297
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(c2cc(ncn2)OC)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H26N4O/c1-22-17-7-16(18-12-19-17)21-10-14-5-6-15(11-21)20(9-14)8-13-3-2-4-13/h7,12-15H,2-6,8-11H2,1H3/t14-,15-/m1/s1
• InChIKey: PJHQJDINJUCFSX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(6-methoxy-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55419177
• LogD (pH = 7.4): 0.8048692
• Log P: 2.831375
• 摩尔折射率: 88.6556 cm^3
• 极化性: 33.632416 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.0
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4