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

• ChemBase编号: 364649
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CCc1c(C)noc1C
• InChI: InChI=1S/C17H25N3O3/c1-11-16(12(2)23-18-11)6-7-17(22)20-9-14-4-5-15(20)10-19(8-14)13(3)21/h14-15H,4-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: YPPODHWGUPBTHD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-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): 0.035494883
• LogD (pH = 7.4): 0.035548564
• Log P: 0.035549246
• 摩尔折射率: 86.9081 cm^3
• 极化性: 32.940357 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.24
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3