[(3R,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 644935
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C19H30N4O4/c1-21-6-8-22(9-7-21)10-14-11-23(12-15(14)13-24)19(25)16-4-5-17(26-2)20-18(16)27-3/h4-5,14-15,24H,6-13H2,1-3H3/t14-,15-/m1/s1
• InChIKey: XYTYJVRXGFITBJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0353823
• LogD (pH = 7.4): -1.2804422
• Log P: -0.1714962
• 摩尔折射率: 104.2472 cm^3
• 极化性: 39.814335 Å^3
• 极化表面积: 78.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.93
• 极化表面积: 78.37 Å^2
• 可自由旋转的化学键: 6