(1R,5R)-3-(5-methyl-1,2-oxazole-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 494439
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(onc1)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnoc1C)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)6-7-19-9-14-4-5-15(19)11-20(10-14)17(21)16-8-18-22-13(16)3/h6,8,14-15H,4-5,7,9-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: ZPUGMEDFCIIAKC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-methyl-1,2-oxazole-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-methyl-1,2-oxazole-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(5-methyl-4-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8140575
• LogD (pH = 7.4): 0.9450852
• Log P: 1.6137968
• 摩尔折射率: 88.5112 cm^3
• 极化性: 32.84639 Å^3
• 极化表面积: 49.58 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: 1.29
• LOG S: -2.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3