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

• ChemBase编号: 560811
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(CC(=O)NCC)C[C@H](C1)CC2
• Canonical SMILES: CCNC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H28N4O2/c1-4-18-17(22)11-21-8-14-5-6-15(21)9-20(7-14)10-16-12(2)19-23-13(16)3/h14-15H,4-11H2,1-3H3,(H,18,22)/t14-,15+/m0/s1
• InChIKey: QEHVZRZVTFMTKV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-ethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-ethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.965948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5991411
• LogD (pH = 7.4): -0.8291068
• Log P: 0.27884993
• 摩尔折射率: 91.2075 cm^3
• 极化性: 34.744644 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 0.95
• LOG S: -2.35
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5