5-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-4,6-dimethyl-2H-pyran-2-one

• ChemBase编号: 715581
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H21NO4S/c1-10-5-7-24-17(10)13-4-6-19(9-14(13)20)18(22)16-11(2)8-15(21)23-12(16)3/h5,7-8,13-14,20H,4,6,9H2,1-3H3/t13-,14-/m1/s1
• InChIKey: PHKDEKYMTQCHGW-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9674602
• LogD (pH = 7.4): 1.967462
• Log P: 1.967462
• 摩尔折射率: 93.8678 cm^3
• 极化性: 35.37423 Å^3
• 极化表面积: 66.84 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: 1.57
• LOG S: -3.08
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2