(1R,6S)-3-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 689609
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O2S/c1-10-15-8-13(21(3,19)20)14(16-10)18-7-6-11-4-5-12(9-18)17(11)2/h8,11-12H,4-7,9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: CYTURCXKBKEQSK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 19.544846
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.59619135
• LogD (pH = 7.4): 0.5565815
• Log P: 0.6370227
• 摩尔折射率: 83.8893 cm^3
• 极化性: 32.25573 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.02
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2