(1S,9R)-11-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 355085
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(oc(nn1)C1CCC1)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C17H20N4O2/c22-15-6-2-5-14-13-7-11(9-21(14)15)8-20(10-13)17-19-18-16(23-17)12-3-1-4-12/h2,5-6,11-13H,1,3-4,7-10H2
• InChIKey: DIBCILCVCWBNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0074335
• LogD (pH = 7.4): 1.0074339
• Log P: 1.0074339
• 摩尔折射率: 89.5613 cm^3
• 极化性: 31.968847 Å^3
• 极化表面积: 62.47 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: 0.46
• LOG S: -3.47
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2