(1S,5R)-3-benzyl-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 365273
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H27N3O2/c1-3-19-20(15(2)26-22-19)21(25)24-13-17-9-10-18(24)14-23(12-17)11-16-7-5-4-6-8-16/h4-8,17-18H,3,9-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: IGVKPPWFGYBBAD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(3-ethyl-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): 0.117750466
• LogD (pH = 7.4): 1.8908409
• Log P: 2.80893
• 摩尔折射率: 103.224 cm^3
• 极化性: 38.9093 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4