[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 331859
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1c(noc1CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H29N5O2/c1-23-7-9-24(10-8-23)11-17-12-25(13-18(17)15-26)14-19-21-20(22-27-19)16-5-3-2-4-6-16/h2-6,17-18,26H,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: JIWPTUIWBQBQJG-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-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7652407
• LogD (pH = 7.4): -0.37299234
• Log P: 1.1818506
• 摩尔折射率: 117.8758 cm^3
• 极化性: 41.553253 Å^3
• 极化表面积: 68.87 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: 0.81
• LOG S: -1.59
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 6