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

• ChemBase编号: 746565
• 分子式: C16H23ClN4O3
• 平均质量: 354.83182
• 单一同位素质量: 354.1458683
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCc3cc(no3)Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H23ClN4O3/c1-19(2)16(23)20-8-11-3-4-12(10-20)21(9-11)15(22)6-5-13-7-14(17)18-24-13/h7,11-12H,3-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: PWMFLOUIUVNRGS-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(3-chloro-5-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): 0.40673912
• LogD (pH = 7.4): 0.40673986
• Log P: 0.40673986
• 摩尔折射率: 91.5346 cm^3
• 极化性: 34.431038 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: 0.97
• LOG S: -2.62
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3