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

• ChemBase编号: 384730
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(noc1CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)c1ccccc1
• Canonical SMILES: CCN1CCN(CC1)C[C@@H]1CN(C[C@@H]1CO)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H31N5O2/c1-2-24-8-10-25(11-9-24)12-18-13-26(14-19(18)16-27)15-20-22-21(23-28-20)17-6-4-3-5-7-17/h3-7,18-19,27H,2,8-16H2,1H3/t18-,19-/m1/s1
• InChIKey: KJDDYCLGUZNWHS-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-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-ethylpiperazin-1-yl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-ethylpiperazin-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): -3.652712
• LogD (pH = 7.4): -0.21545605
• Log P: 1.5316347
• 摩尔折射率: 122.6244 cm^3
• 极化性: 43.39561 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.15
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 7