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

• ChemBase编号: 468335
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3onc(c3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-9-18(26-21-14)10-19(24)23-12-15-7-8-17(23)13-22(11-15)20(25)16-5-3-2-4-6-16/h2-6,9,15,17H,7-8,10-13H2,1H3/t15-,17+/m0/s1
• InChIKey: YTFNJXIBCVVORI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(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): 1.1655898
• LogD (pH = 7.4): 1.1655948
• Log P: 1.1655948
• 摩尔折射率: 97.7054 cm^3
• 极化性: 36.846207 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.26
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3