(3R)-1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 833054
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(C(=O)N2C[C@@H](CC2)O)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CC[C@H](C1)O
• InChI: InChI=1S/C15H24N4O3/c1-2-17-5-7-18(8-6-17)11-13-9-14(16-22-13)15(21)19-4-3-12(20)10-19/h9,12,20H,2-8,10-11H2,1H3/t12-/m1/s1
• InChIKey: QWGWNYNSCIHBHO-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}pyrrolidin-3-ol
• 别名: (3R)-1-({5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9328084
• LogD (pH = 7.4): -1.2017839
• Log P: -0.6549408
• 摩尔折射率: 84.0776 cm^3
• 极化性: 31.673435 Å^3
• 极化表面积: 73.05 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: -3.6
• LOG S: 0.32
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4