3-{[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 832387
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C23H26N4O3/c28-20-15-25(13-17-16-30-21-6-2-1-5-18(21)23(17)29)14-19(20)26-9-11-27(12-10-26)22-7-3-4-8-24-22/h1-8,16,19-20,28H,9-15H2/t19-,20-/m0/s1
• InChIKey: RSOCOEBJWWSPGR-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}chromen-4-one
• 别名: 3-({(3S*,4S*)-3-hydroxy-4-[4-(2-pyridinyl)-1-piperazinyl]-1-pyrrolidinyl}methyl)-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.184788
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.24905576
• LogD (pH = 7.4): 1.6122152
• Log P: 1.884583
• 摩尔折射率: 115.5347 cm^3
• 极化性: 44.234932 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.34
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4