1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 531364
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cc1ccccc1C
• InChI: InChI=1S/C21H28N2O2/c1-15-5-2-3-6-18(15)11-20(24)23-13-16-9-10-19(23)14-22(12-16)21(25)17-7-4-8-17/h2-3,5-6,16-17,19H,4,7-14H2,1H3/t16-,19+/m0/s1
• InChIKey: UONFYFXBXIMNHF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylphenyl)ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(2-methylphenyl)acetyl]-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): 2.6332884
• LogD (pH = 7.4): 2.63329
• Log P: 2.63329
• 摩尔折射率: 98.1653 cm^3
• 极化性: 38.102283 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: 2.93
• LOG S: -4.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3