1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 645185
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)COc3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O3/c1-15-5-9-19(10-6-15)26-14-20(24)23-12-16-7-8-18(23)13-22(11-16)21(25)17-3-2-4-17/h5-6,9-10,16-18H,2-4,7-8,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IUEUDRJWNQSOQU-FUHWJXTLSA-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-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methylphenoxy)ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(4-methylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540525
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3158524
• LogD (pH = 7.4): 2.3158536
• Log P: 2.3158538
• 摩尔折射率: 99.4055 cm^3
• 极化性: 38.785515 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4