(1S,5R)-N-(4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 831298
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(cc3)OC)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)10-11-23-17-7-4-15(19(23)24)12-22(13-17)20(25)21-16-5-8-18(26-3)9-6-16/h5-6,8-10,15,17H,4,7,11-13H2,1-3H3,(H,21,25)/t15-,17+/m0/s1
• InChIKey: JKCUHNNUINZTNJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.029455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2860072
• LogD (pH = 7.4): 2.2860072
• Log P: 2.2860074
• 摩尔折射率: 102.5172 cm^3
• 极化性: 38.632595 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4