4-{[6-(morpholin-4-yl)pyridin-3-yl]sulfonyl}morpholine-2-carboxylic acid

• ChemBase编号: 740529
• 分子式: C14H19N3O6S
• 平均质量: 357.38216
• 单一同位素质量: 357.09945634
• SMILES: S(=O)(=O)(N1CC(C(=O)O)OCC1)c1cnc(N2CCOCC2)cc1
• Canonical SMILES: OC(=O)C1OCCN(C1)S(=O)(=O)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H19N3O6S/c18-14(19)12-10-17(5-8-23-12)24(20,21)11-1-2-13(15-9-11)16-3-6-22-7-4-16/h1-2,9,12H,3-8,10H2,(H,18,19)
• InChIKey: UWFSRNYPRFCMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(morpholin-4-yl)pyridin-3-yl]sulfonyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-[6-(morpholin-4-yl)pyridin-3-ylsulfonyl]morpholine-2-carboxylic acid
• 别名: 4-{[6-(4-morpholinyl)-3-pyridinyl]sulfonyl}-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8132203
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.9842978
• LogD (pH = 7.4): -3.7383208
• Log P: -0.74217033
• 摩尔折射率: 84.5734 cm^3
• 极化性: 33.083675 Å^3
• 极化表面积: 109.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.32
• 极化表面积: 109.27 Å^2
• 可自由旋转的化学键: 3