(1S,4R)-2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 441808
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1c(noc1CCN1[C@@H]2C[C@H](C1)CC2)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H28N4O/c1-20-7-4-13(5-8-20)11-16-18-17(22-19-16)6-9-21-12-14-2-3-15(21)10-14/h13-15H,2-12H2,1H3/t14-,15+/m1/s1
• InChIKey: FFWNMWAAQTYVSD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4R)-2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4R*)-2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3738847
• LogD (pH = 7.4): -0.9621153
• Log P: 1.9794815
• 摩尔折射率: 88.7212 cm^3
• 极化性: 33.768585 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 1.91
• LOG S: -2.04
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5