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

• ChemBase编号: 777598
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(N2[C@H]3CC(=O)NC[C@@H]2CC3)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O3S/c1-10-14-6-5-13(25(2,23)24)8-15(14)20-17(19-10)21-11-3-4-12(21)9-18-16(22)7-11/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H,18,22)/t11-,12+/m1/s1
• InChIKey: GNBVXHZFLFURKM-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.668991
• LogD (pH = 7.4): 0.6691056
• Log P: 0.6691073
• 摩尔折射率: 94.1855 cm^3
• 极化性: 37.591576 Å^3
• 极化表面积: 92.26 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: 1
• Log P: -0.99
• LOG S: -2.29
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 2