[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 831759
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CC)C)onc1c1ccccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H24N4O2/c1-3-20(2)9-14-10-21(11-15(14)12-22)17-18-16(19-23-17)13-7-5-4-6-8-13/h4-8,14-15,22H,3,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: ZEJOGWYIODEJQU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.013509
• LogD (pH = 7.4): 0.31691882
• Log P: 2.4961486
• 摩尔折射率: 102.6065 cm^3
• 极化性: 34.83743 Å^3
• 极化表面积: 65.63 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.35
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6