N-{2-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide

• ChemBase编号: 818644
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(N(CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)N(S(=O)(=O)C)CC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H24N2O5S/c1-12-5-4-6-13(9-12)18(24(3,22)23)11-15(20)17-8-7-16(2,21)14(19)10-17/h4-6,9,14,19,21H,7-8,10-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: XKCGMXWDFBLJHT-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.449251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88978314
• LogD (pH = 7.4): -0.8897835
• Log P: -0.88978314
• 摩尔折射率: 89.8389 cm^3
• 极化性: 35.7675 Å^3
• 极化表面积: 98.15 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.17
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3