(1R,6S)-9-methyl-3-(5-phenyl-1,2-oxazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 788518
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-20-14-7-8-15(20)12-21(10-9-14)18(22)16-11-17(23-19-16)13-5-3-2-4-6-13/h2-6,11,14-15H,7-10,12H2,1H3/t14-,15+/m0/s1
• InChIKey: DCRLQGNZWPEHQH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-(5-phenyl-1,2-oxazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-(5-phenyl-1,2-oxazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[(5-phenylisoxazol-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.78983754
• LogD (pH = 7.4): 0.9725888
• Log P: 2.0212715
• 摩尔折射率: 88.8104 cm^3
• 极化性: 34.91109 Å^3
• 极化表面积: 49.58 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: 0.91
• LOG S: -2.25
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2