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

• ChemBase编号: 337538
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c4c(ccc3)cccc4)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-21-15-10-9-14(18(21)23)11-22(12-15)19(24)20-17-8-4-6-13-5-2-3-7-16(13)17/h2-8,14-15H,9-12H2,1H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: WROPLOSJKBFWNJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.722854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0719092
• LogD (pH = 7.4): 2.0719073
• Log P: 2.0719092
• 摩尔折射率: 93.386 cm^3
• 极化性: 36.491497 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1