(1R,6S)-3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 860303
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(oc(nn1)C1CC1)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1nnc(o1)C1CC1
• InChI: InChI=1S/C13H20N4O/c1-16-10-4-5-11(16)8-17(7-6-10)13-15-14-12(18-13)9-2-3-9/h9-11H,2-8H2,1H3/t10-,11+/m0/s1
• InChIKey: DXMLNEBJVDQILY-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8479214
• LogD (pH = 7.4): -0.10984253
• Log P: 1.0822513
• 摩尔折射率: 70.5223 cm^3
• 极化性: 26.113373 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -1.6
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2