1-(5-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 576264
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(cn(c(c1)CN1C[C@@H]([C@](CC1)(O)C)O)C)C(=O)C
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C14H22N2O3/c1-10(17)11-6-12(15(3)7-11)8-16-5-4-14(2,19)13(18)9-16/h6-7,13,18-19H,4-5,8-9H2,1-3H3/t13-,14-/m0/s1
• InChIKey: IAZTVKVWMKQEGI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.478023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7825437
• LogD (pH = 7.4): -0.508508
• Log P: -0.39580703
• 摩尔折射率: 73.9961 cm^3
• 极化性: 28.473097 Å^3
• 极化表面积: 65.7 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: 0.42
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3