(1S,5R)-3-methyl-6-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 421543
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)noc(c1)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C13H19N3O2/c1-9-5-12(14-18-9)13(17)16-7-10-3-4-11(16)8-15(2)6-10/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: AIKYQSSXBJSUHV-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(5-methylisoxazol-3-yl)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): -2.0321863
• LogD (pH = 7.4): -0.2584438
• Log P: 0.63840103
• 摩尔折射率: 69.021 cm^3
• 极化性: 25.751688 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -1.88
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 1