(3R,4R)-4-ethyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}piperidine-3,4-diol

• ChemBase编号: 632438
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(o1)CSc1ccccc1
• InChI: InChI=1S/C19H23NO4S/c1-2-19(23)10-11-20(12-17(19)21)18(22)16-9-8-14(24-16)13-25-15-6-4-3-5-7-15/h3-9,17,21,23H,2,10-13H2,1H3/t17-,19-/m1/s1
• InChIKey: LFYMFPPWCSXXMJ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{5-[(phenylthio)methyl]-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): 1.7753549
• LogD (pH = 7.4): 1.7753544
• Log P: 1.7753549
• 摩尔折射率: 98.7565 cm^3
• 极化性: 37.929092 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5