1-[(1S,5R)-6-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 833616
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)c2ccc(cc2)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C17H22N2O2/c1-12-3-6-15(7-4-12)17(21)19-10-14-5-8-16(19)11-18(9-14)13(2)20/h3-4,6-7,14,16H,5,8-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: BWXYTORWYPRORB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(4-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4287593
• LogD (pH = 7.4): 1.4287597
• Log P: 1.4287597
• 摩尔折射率: 82.1137 cm^3
• 极化性: 31.24991 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1