2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido

• ChemBase编号: 860477
• 分子式: C15H21FN2O5S
• 平均质量: 360.4010432
• 单一同位素质量: 360.115521
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)NCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H21FN2O5S/c1-10-7-11(16)3-4-12(10)24(22,23)17-8-14(20)18-6-5-15(2,21)13(19)9-18/h3-4,7,13,17,19,21H,5-6,8-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QIWCWWKWQRQRFV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido
• IUPAC传统名: 2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethanesulfonamido
• 别名: N-{2-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-4-fluoro-2-methylbenzenesulfonamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 7.4): -0.51530117
• Log P: -0.5141896
• 摩尔折射率: 85.53 cm^3
• 极化性: 33.67793 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.938597
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5142036

Provided by Chembridge

• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3