(1S,5R)-6-benzyl-3-(3-hydroxypropanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 622134
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCO)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: OCCC(=O)N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1
• InChI: InChI=1S/C17H22N2O3/c20-9-8-16(21)18-11-14-6-7-15(12-18)19(17(14)22)10-13-4-2-1-3-5-13/h1-5,14-15,20H,6-12H2/t14-,15+/m0/s1
• InChIKey: ZLLVZERPCCQBSV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3189712
• LogD (pH = 7.4): 0.31897137
• Log P: 0.31897137
• 摩尔折射率: 82.8182 cm^3
• 极化性: 32.173126 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4