(1S,6R)-3-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 559616
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(noc1CN1C(=O)C[C@@H]2N[C@H](C1)CC2)c1c(C)cccc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1Cc1onc(n1)c1ccccc1C)N2
• InChI: InChI=1S/C17H20N4O2/c1-11-4-2-3-5-14(11)17-19-15(23-20-17)10-21-9-13-7-6-12(18-13)8-16(21)22/h2-5,12-13,18H,6-10H2,1H3/t12-,13+/m1/s1
• InChIKey: KFTMRRFSLXZBCT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2906996
• LogD (pH = 7.4): -0.60315126
• Log P: 2.0563834
• 摩尔折射率: 97.0134 cm^3
• 极化性: 33.490498 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.6
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3