2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 619888
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC(=O)NCCc1ccccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-26-12-11-23-18-8-7-17(20(23)25)13-22(14-18)15-19(24)21-10-9-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: FSIVHXOKDYEUFJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(2-phenylethyl)acetamide
• 别名: 2-[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.511327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3169596
• LogD (pH = 7.4): 0.370859
• Log P: 0.8087148
• 摩尔折射率: 100.7474 cm^3
• 极化性: 39.2911 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8