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

• ChemBase编号: 646980
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3CCC3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N2O2/c22-18(15-7-4-8-15)20-12-16-9-10-17(13-20)21(19(16)23)11-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2/t16-,17+/m0/s1
• InChIKey: NEVZVHUDWWUWSZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1235707
• LogD (pH = 7.4): 2.1235716
• Log P: 2.1235716
• 摩尔折射率: 88.4168 cm^3
• 极化性: 34.495502 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.25
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3