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

• ChemBase编号: 610171
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nc(on1)CCC)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: CCCc1onc(n1)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C16H24N4O2/c1-2-4-14-17-16(18-22-14)19-8-11-7-12(10-19)13-5-3-6-15(21)20(13)9-11/h11-13H,2-10H2,1H3/t11?,12?,13-/m0/s1
• InChIKey: KMBFWMINSBRZHS-BPCQOVAHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-(5-propyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-(5-propyl-1,2,4-oxadiazol-3-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-(5-propyl-1,2,4-oxadiazol-3-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6818936
• LogD (pH = 7.4): 1.6818954
• Log P: 1.6818954
• 摩尔折射率: 84.3655 cm^3
• 极化性: 31.341997 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.0
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3