2-{[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 664285
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1nc2c(c(c1)O)cccc2)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H27N5O2/c29-21-13-17(25-19-6-2-1-5-18(19)21)14-26-15-20(22(30)16-26)27-9-11-28(12-10-27)23-7-3-4-8-24-23/h1-8,13,20,22,30H,9-12,14-16H2,(H,25,29)/t20-,22-/m0/s1
• InChIKey: RJFWMUXBLLKDOV-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.057388
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.060255717
• LogD (pH = 7.4): 1.8390763
• Log P: 2.2417805
• 摩尔折射率: 116.3687 cm^3
• 极化性: 46.1789 Å^3
• 极化表面积: 75.96 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: 2
• Log P: 2.21
• LOG S: -2.9
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4