(1R,2R,6S,7S)-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 723700
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: N1(c2c(S(=O)(=O)C)cnc(n2)C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Cc1ncc(c(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H19N3O3S/c1-8-15-5-13(21(2,18)19)14(16-8)17-6-9-10(7-17)12-4-3-11(9)20-12/h5,9-12H,3-4,6-7H2,1-2H3/t9-,10+,11+,12-
• InChIKey: CIPULHRTQUVJCV-IWDIQUIJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 19.544975
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24204153
• LogD (pH = 7.4): 0.24227448
• Log P: 0.24227744
• 摩尔折射率: 79.6077 cm^3
• 极化性: 30.737925 Å^3
• 极化表面积: 72.39 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: -0.98
• LOG S: -2.66
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 2