6-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-1,3-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 663222
• 分子式: C16H21N3O6S
• 平均质量: 383.41944
• 单一同位素质量: 383.11510641
• SMILES: n1(c(=O)n(c2c(c1=O)cc(S(=O)(=O)N1CCC(CC1)(O)CO)cc2)C)C
• Canonical SMILES: OCC1(O)CCN(CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C16H21N3O6S/c1-17-13-4-3-11(9-12(13)14(21)18(2)15(17)22)26(24,25)19-7-5-16(23,10-20)6-8-19/h3-4,9,20,23H,5-8,10H2,1-2H3
• InChIKey: BULBCZVCLYBPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-1,3-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-ylsulfonyl]-1,3-dimethylquinazoline-2,4-dione
• 别名: 6-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-1,3-dimethylquinazoline-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.804028
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.560201
• LogD (pH = 7.4): -1.5602013
• Log P: -1.560201
• 摩尔折射率: 93.6462 cm^3
• 极化性: 36.17746 Å^3
• 极化表面积: 118.46 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: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -4.48
• 极化表面积: 121.84 Å^2
• 可自由旋转的化学键: 2