4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 754382
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c(c(ncc1CO)C)O)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: OCc1cnc(c(c1CN1C[C@@H]([C@H](C1)N1CCN(CC1)C)O)O)C
• InChI: InChI=1S/C17H28N4O3/c1-12-17(24)14(13(11-22)7-18-12)8-20-9-15(16(23)10-20)21-5-3-19(2)4-6-21/h7,15-16,22-24H,3-6,8-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: JTZBIERHSSTHIZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 5-(hydroxymethyl)-4-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.2091675
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.9414883
• LogD (pH = 7.4): -2.659091
• Log P: -1.9870656
• 摩尔折射率: 93.565 cm^3
• 极化性: 36.41853 Å^3
• 极化表面积: 83.3 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: 7
• 质子供体: 3
• Log P: -2.56
• LOG S: 0.47
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 4