1-{4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 394214
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C)C)C(=O)C
• InChI: InChI=1S/C19H24N2O3S/c1-10-6-8-25-18(10)14-5-7-21(9-15(14)23)19(24)16-11(2)17(13(4)22)20-12(16)3/h6,8,14-15,20,23H,5,7,9H2,1-4H3/t14-,15-/m1/s1
• InChIKey: IPGDBZKDGMCAGS-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2422957
• LogD (pH = 7.4): 2.2422924
• Log P: 2.2422957
• 摩尔折射率: 100.2162 cm^3
• 极化性: 37.27595 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3