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

• ChemBase编号: 331287
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)NCc1sccc1)Cc1ccccc1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)NCc1cccs1
• InChI: InChI=1S/C21H25N3O2S/c25-20(22-11-19-7-4-10-27-19)15-23-13-17-8-9-18(14-23)24(21(17)26)12-16-5-2-1-3-6-16/h1-7,10,17-18H,8-9,11-15H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: AVZNHVLUMBZFPP-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.200522
• LogD (pH = 7.4): 2.1572049
• Log P: 2.2043836
• 摩尔折射率: 106.4514 cm^3
• 极化性: 41.31548 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: 2.66
• LOG S: -4.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6