(3S,4R)-4-methyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]piperidine-3,4-diol

• ChemBase编号: 847701
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C19H23NO5/c1-13-10-15(12-24-14-6-4-3-5-7-14)25-17(13)18(22)20-9-8-19(2,23)16(21)11-20/h3-7,10,16,21,23H,8-9,11-12H2,1-2H3/t16-,19+/m0/s1
• InChIKey: ZSIMQPYUBSEINK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[3-methyl-5-(phenoxymethyl)-2-furoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2400508
• LogD (pH = 7.4): 1.2400504
• Log P: 1.2400508
• 摩尔折射率: 92.7748 cm^3
• 极化性: 35.504658 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4