2-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 836873
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(CC(=O)NCCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)NCCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c26-21(23-12-11-17-5-2-1-3-6-17)16-24-13-18-9-10-20(24)15-25(14-18)22(27)19-7-4-8-19/h1-3,5-6,18-20H,4,7-16H2,(H,23,26)/t18-,20-/m1/s1
• InChIKey: AYHSQKFVCPZQLY-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(2-phenylethyl)acetamide
• 别名: 2-[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.64347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46053186
• LogD (pH = 7.4): 1.821964
• Log P: 1.9664855
• 摩尔折射率: 106.3021 cm^3
• 极化性: 41.549614 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6