(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-ethoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 688787
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOCC)Cc1c(onc1C)C
• Canonical SMILES: CCOCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O3/c1-4-22-8-7-19-9-14-5-6-15(10-19)20(17(14)21)11-16-12(2)18-23-13(16)3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: SCNSSZBWDBYKLN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-ethoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-ethoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(2-ethoxyethyl)-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): -1.7702571
• LogD (pH = 7.4): -0.0084190965
• Log P: 0.67762166
• 摩尔折射率: 89.1207 cm^3
• 极化性: 33.929 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.22
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6