(1R,5R)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 782734
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3c(onc3C)C)C[C@H](C1)CC2
• Canonical SMILES: CN(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C18H28N4O3/c1-12-16(13(2)25-19-12)7-8-17(23)22-10-14-5-6-15(22)11-21(9-14)18(24)20(3)4/h14-15H,5-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: NIUHLXFELPPCGP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14930119
• LogD (pH = 7.4): 0.14935516
• Log P: 0.14935584
• 摩尔折射率: 95.3782 cm^3
• 极化性: 35.92588 Å^3
• 极化表面积: 69.89 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: 1.3
• LOG S: -2.85
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3