(2S)-4-methanesulfonyl-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}butanoic acid

• ChemBase编号: 752928
• 分子式: C15H22N2O7S
• 平均质量: 374.40938
• 单一同位素质量: 374.11477205
• SMILES: c1(C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1coc(c1)CN1CCOCC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O7S/c1-25(21,22)7-2-13(15(19)20)16-14(18)11-8-12(24-10-11)9-17-3-5-23-6-4-17/h8,10,13H,2-7,9H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
• InChIKey: GEXPDVSOURNELJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methanesulfonyl-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}butanoic acid
• IUPAC传统名: (2S)-4-methanesulfonyl-2-{[5-(morpholin-4-ylmethyl)furan-3-yl]formamido}butanoic acid
• 别名: (2S)-4-(methylsulfonyl)-2-{[5-(4-morpholinylmethyl)-3-furoyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 3.0909948
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.270324
• LogD (pH = 7.4): -5.1758485
• Log P: -4.075336
• 摩尔折射率: 89.2175 cm^3
• 极化性: 34.85576 Å^3
• 极化表面积: 126.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.86
• 极化表面积: 126.15 Å^2
• 可自由旋转的化学键: 8