1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 682098
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-15-9-19(25-21-15)10-20(24)23-13-17-7-8-18(14-23)22(12-17)11-16-5-3-2-4-6-16/h2-6,9,17-18H,7-8,10-14H2,1H3/t17-,18-/m1/s1
• InChIKey: VEDCUHQABJBCOU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(3-methylisoxazol-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0379297
• LogD (pH = 7.4): 0.7187947
• Log P: 1.8089992
• 摩尔折射率: 97.3763 cm^3
• 极化性: 37.353973 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.94
• LOG S: -3.33
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4