2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 739052
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(N2C[C@@H]3N[C@H](C2)CC3)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C16H20N4O2S/c1-10-14-6-5-13(23(2,21)22)7-15(14)19-16(17-10)20-8-11-3-4-12(9-20)18-11/h5-7,11-12,18H,3-4,8-9H2,1-2H3/t11-,12+
• InChIKey: YUGAMROIHGZVDC-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methanesulfonyl-4-methylquinazoline
• 别名: 2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-yl]-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• 极化性: 36.050488 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.672241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9975628
• LogD (pH = 7.4): -0.89009255
• Log P: 1.1729743
• 摩尔折射率: 89.407 cm^3

Provided by Chembridge

• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -0.85