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

• ChemBase编号: 687765
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)onc1c1ccccc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H26N4O3/c1-21(8-9-24-2)10-15-11-22(12-16(15)13-23)18-19-17(20-25-18)14-6-4-3-5-7-14/h3-7,15-16,23H,8-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ZKBIFWUEKFXLPX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.259033
• LogD (pH = 7.4): 0.38270926
• Log P: 2.0272985
• 摩尔折射率: 108.9014 cm^3
• 极化性: 37.37835 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -0.41
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 8