3-methyl-6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 524728
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1cc2c(=O)n(c(=O)[nH]c2cc1)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc2c(c1)c(=O)n(c(=O)[nH]2)C
• InChI: InChI=1S/C17H22N4O4S/c1-19-8-11-3-4-12(19)10-21(9-11)26(24,25)13-5-6-15-14(7-13)16(22)20(2)17(23)18-15/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,23)/t11-,12-/m1/s1
• InChIKey: SEIVKCKGIGTTIE-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-methyl-6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]-1H-quinazoline-2,4-dione
• 别名: 3-methyl-6-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}-2,4(1H,3H)-quinazolinedione

理论计算性质

JChem

• Acid pKa: 11.071152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83989716
• LogD (pH = 7.4): 0.7709176
• Log P: 1.0912123
• 摩尔折射率: 98.4956 cm^3
• 极化性: 37.474136 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.07
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 1