[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 575487
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H28N6O2/c1-23-7-9-24(10-8-23)11-16-12-25(13-17(16)15-27)20(28)19-14-26(22-21-19)18-5-3-2-4-6-18/h2-6,14,16-17,27H,7-13,15H2,1H3/t16-,17-/m1/s1
• InChIKey: GLHUPCTYPWNXQP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5686812
• LogD (pH = 7.4): -0.8081784
• Log P: 0.26339668
• 摩尔折射率: 109.1974 cm^3
• 极化性: 41.844574 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.69
• LOG S: -1.87
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5