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

• ChemBase编号: 386936
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)c(noc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-23-7-9-24(10-8-23)11-17-12-25(13-18(17)14-26)21(27)19-15-28-22-20(19)16-5-3-2-4-6-16/h2-6,15,17-18,26H,7-14H2,1H3/t17-,18-/m1/s1
• InChIKey: NOCJBVBWMYXUTM-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2599592
• LogD (pH = 7.4): -0.49915788
• Log P: 0.57022476
• 摩尔折射率: 109.0569 cm^3
• 极化性: 42.574272 Å^3
• 极化表面积: 73.05 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: -2.11
• LOG S: -1.51
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5