(1S,5R)-6-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 463644
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N([C@H]2CN(C(=O)NCc3c(C)cccc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C19H27N3O3/c1-14-5-3-4-6-15(14)11-20-19(24)21-12-16-7-8-17(13-21)22(18(16)23)9-10-25-2/h3-6,16-17H,7-13H2,1-2H3,(H,20,24)/t16-,17+/m0/s1
• InChIKey: YRCFRXCCAOIKDO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-N-[(2-methylphenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-N-(2-methylbenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.233996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2557828
• LogD (pH = 7.4): 1.2557831
• Log P: 1.2557831
• 摩尔折射率: 96.0747 cm^3
• 极化性: 36.989155 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5