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

• ChemBase编号: 455343
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCOCC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCOCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H27N3O4/c1-4-24-8-7-17(22)20-9-14-5-6-15(10-20)21(18(14)23)11-16-12(2)19-25-13(16)3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: JVYOUBPUHOCDLU-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-(3-ethoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-ethoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(3-ethoxypropanoyl)-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): 0.014339937
• LogD (pH = 7.4): 0.014382171
• Log P: 0.014382711
• 摩尔折射率: 93.5012 cm^3
• 极化性: 35.498814 Å^3
• 极化表面积: 75.88 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: 0.47
• LOG S: -2.15
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6