(3R,4R)-4-ethyl-1-(5-phenoxyfuran-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 605284
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H21NO5/c1-2-18(22)10-11-19(12-15(18)20)17(21)14-8-9-16(24-14)23-13-6-4-3-5-7-13/h3-9,15,20,22H,2,10-12H2,1H3/t15-,18-/m1/s1
• InChIKey: BBXRPEYDIIWBLY-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(5-phenoxyfuran-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(5-phenoxyfuran-2-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(5-phenoxy-2-furoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.351927
• LogD (pH = 7.4): 1.3519266
• Log P: 1.351927
• 摩尔折射率: 86.7984 cm^3
• 极化性: 33.80841 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: 2.61
• LOG S: -3.85
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4