(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 624570
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc(cc3)CO)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O4/c23-13-17-8-9-18(26-17)20(25)21-11-15-6-7-16(12-21)22(19(15)24)10-14-4-2-1-3-5-14/h1-5,8-9,15-16,23H,6-7,10-13H2/t15-,16+/m0/s1
• InChIKey: AEEBNXCGYXGLOZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[5-(hydroxymethyl)-2-furoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.64085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.966279
• LogD (pH = 7.4): 0.96627885
• Log P: 0.9662791
• 摩尔折射率: 96.1714 cm^3
• 极化性: 36.595684 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.33
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4