(1S,5R)-3-benzoyl-6-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 513428
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H24N2O3/c1-14-10-19(15(2)26-14)21(25)23-12-16-8-9-18(23)13-22(11-16)20(24)17-6-4-3-5-7-17/h3-7,10,16,18H,8-9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: JYSVQEKRHFRXLF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(2,5-dimethylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-(2,5-dimethyl-3-furoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3088806
• LogD (pH = 7.4): 2.3088808
• Log P: 2.3088808
• 摩尔折射率: 100.5558 cm^3
• 极化性: 37.43111 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.45
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2