(1R,5R)-6-(cyclopropylmethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 335191
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)noc1c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H24N4O/c1-2-4-16(5-3-1)18-20-19(21-24-18)23-12-15-8-9-17(13-23)22(11-15)10-14-6-7-14/h1-5,14-15,17H,6-13H2/t15-,17-/m1/s1
• InChIKey: DTNHMLXWEWSGLW-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38339123
• LogD (pH = 7.4): 1.8898102
• Log P: 3.6606548
• 摩尔折射率: 105.9638 cm^3
• 极化性: 36.445866 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.21
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4