2-(3-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)acetamide

• ChemBase编号: 378335
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H29N3O3/c22-20(25)14-27-19-6-1-3-15(9-19)10-23-11-16-7-8-18(23)13-24(12-16)21(26)17-4-2-5-17/h1,3,6,9,16-18H,2,4-5,7-8,10-14H2,(H2,22,25)/t16-,18-/m1/s1
• InChIKey: SIJFDMAADIRBAT-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2070866
• LogD (pH = 7.4): 0.5608213
• Log P: 1.296477
• 摩尔折射率: 103.1136 cm^3
• 极化性: 40.38595 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.09
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6