(1S,5R)-6-(2-methoxyethyl)-3-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 856878
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(onc1)c1ccccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-26-10-9-23-16-8-7-15(19(23)24)12-22(13-16)20(25)17-11-21-27-18(17)14-5-3-2-4-6-14/h2-6,11,15-16H,7-10,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: ZXUDQMKVVBFUBT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(5-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(5-phenyl-4-isoxazolyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9137039
• LogD (pH = 7.4): 0.91370434
• Log P: 0.9137044
• 摩尔折射率: 99.9737 cm^3
• 极化性: 38.979492 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.89
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5