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

• ChemBase编号: 466293
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCC2)noc1c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-13-16-12-22(11-15(16)10-21-8-4-5-9-21)18-19-17(24-20-18)14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2/t15-,16-/m1/s1
• InChIKey: DOIZVQHJUDDOCC-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3919822
• LogD (pH = 7.4): 0.05547393
• Log P: 1.9229151
• 摩尔折射率: 105.5621 cm^3
• 极化性: 35.952126 Å^3
• 极化表面积: 65.63 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.58
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5