2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 787489
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C17H22N4O2S/c1-11-15-6-5-14(24(2,22)23)9-16(15)20-17(19-11)21-12-3-4-13(21)10-18-8-7-12/h5-6,9,12-13,18H,3-4,7-8,10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: QKNRALHXGLDWSX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-7-methanesulfonyl-4-methylquinazoline
• 别名: 2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• 极化性: 37.891502 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: 19.67225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9242383
• LogD (pH = 7.4): -0.7544298
• Log P: 1.2329341
• 摩尔折射率: 94.2724 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: 0.65
• LOG S: -1.27