(1R,6S)-3-[6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 524242
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: COCc1ncnc(c1)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C14H22N4O/c1-17-12-3-4-13(17)8-18(6-5-12)14-7-11(9-19-2)15-10-16-14/h7,10,12-13H,3-6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: FJJMEDJCUMEYKL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-[6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0478446
• LogD (pH = 7.4): -0.435778
• Log P: 1.1418964
• 摩尔折射率: 76.3062 cm^3
• 极化性: 28.846483 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 0.52
• LOG S: -0.7
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3