(1S,5R)-6-methyl-7-oxo-N-(4-phenoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 570273
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3ccc(Oc4ccccc4)cc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-23-17-10-7-15(20(23)25)13-24(14-17)21(26)22-16-8-11-19(12-9-16)27-18-5-3-2-4-6-18/h2-6,8-9,11-12,15,17H,7,10,13-14H2,1H3,(H,22,26)/t15-,17+/m0/s1
• InChIKey: MYSSIKRNTLWMGV-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.874573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5827196
• LogD (pH = 7.4): 2.5827196
• Log P: 2.5827198
• 摩尔折射率: 103.1766 cm^3
• 极化性: 39.313953 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3