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

• ChemBase编号: 387040
• 分子式: C15H23NO4
• 平均质量: 281.34742
• 单一同位素质量: 281.16270822
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc(oc1C)C(C)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C15H23NO4/c1-9(2)12-7-11(10(3)20-12)14(18)16-6-5-15(4,19)13(17)8-16/h7,9,13,17,19H,5-6,8H2,1-4H3/t13-,15+/m0/s1
• InChIKey: BIAZFWDJAZIVCE-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6064431
• LogD (pH = 7.4): 0.6064428
• Log P: 0.6064432
• 摩尔折射率: 76.1978 cm^3
• 极化性: 28.853336 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.46
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2