(1R,5R)-3-(5-propyl-1,2-oxazole-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 476350
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)N2C[C@@H]3C(=O)N[C@@H](C2)CCC3)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C15H21N3O3/c1-2-4-12-7-13(17-21-12)15(20)18-8-10-5-3-6-11(9-18)16-14(10)19/h7,10-11H,2-6,8-9H2,1H3,(H,16,19)/t10-,11-/m1/s1
• InChIKey: URNPOYYMBVHVGR-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-propyl-1,2-oxazole-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-(5-propyl-1,2-oxazole-3-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(5-propyl-3-isoxazolyl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.492503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1668487
• LogD (pH = 7.4): 1.1668484
• Log P: 1.1668487
• 摩尔折射率: 77.5235 cm^3
• 极化性: 29.15854 Å^3
• 极化表面积: 75.44 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: 1
• Log P: -0.96
• LOG S: -1.81
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3