3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 592813
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C19H21NO4S/c1-11-6-8-25-18(11)12-5-7-20(9-15(12)22)19(23)13-10-24-16-4-2-3-14(21)17(13)16/h6,8,10,12,15,22H,2-5,7,9H2,1H3/t12-,15-/m1/s1
• InChIKey: FJIVZGUGSUVDQV-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.278697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1839983
• LogD (pH = 7.4): 2.1839983
• Log P: 2.1839983
• 摩尔折射率: 95.7998 cm^3
• 极化性: 35.894882 Å^3
• 极化表面积: 70.75 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: 1
• Log P: 1.83
• LOG S: -3.38
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2