(3S,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 389549
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C20H23NO4S/c1-13-8-11-26-18(13)15-7-10-21(12-16(15)22)19(23)17-5-4-14(25-17)6-9-20(2,3)24/h4-5,8,11,15-16,22,24H,7,10,12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: HPJJDTATKXDMDM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.516859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.355674
• LogD (pH = 7.4): 2.3556738
• Log P: 2.355674
• 摩尔折射率: 98.7594 cm^3
• 极化性: 37.911274 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4